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Showing NP-Card for 3-Methoxybenzenepropanoic acid (NP0001121)

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Record Information
Version2.0
Created at2009-03-09 11:32:09 UTC
Updated at2024-09-03 04:18:17 UTC
NP-MRD IDNP0001121
Natural Product DOIhttps://doi.org/10.57994/1348
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methoxybenzenepropanoic acid
Description3-Methoxybenzenepropanoic acid, also known as 3-(3-methoxyphenyl)propionate or 3-methoxydihydrocinnamate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001121 (3-Methoxybenzenepropanoic acid)


  Mrv1652305261923572D          

 13 13  0  0  0  0            999 V2000
   -0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for NP0001121 (3-Methoxybenzenepropanoic acid)

HMDB0011751
     RDKit          3D
3-Methoxybenzenepropanoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.1512    1.2254    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -0.0046    0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.5239   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -1.7292   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -2.2349   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.5423   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -0.3444   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    0.4673   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    0.1815    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    1.0763    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    1.8955   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    1.0713    1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    0.1294   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    1.3865    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    1.1850    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    2.0403    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -2.2308   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -3.1964   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -1.9249   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    0.3659   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    1.5346   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.3216    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -0.8675    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    0.6369    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.0816    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for NP0001121 (3-Methoxybenzenepropanoic acid)


  Mrv1652305261923572D          

 13 13  0  0  0  0            999 V2000
   -0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001121

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC(CCC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)

> <INCHI_KEY>
BJJQJLOZWBZEGA-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.91202923666161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.8978915046666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.310275000788079

> <JCHEM_PKA_STRONGEST_BASIC>
-4.825837474047496

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.4298

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-methoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0001121 (3-Methoxybenzenepropanoic acid)

HMDB0011751
     RDKit          3D
3-Methoxybenzenepropanoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.1512    1.2254    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -0.0046    0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.5239   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -1.7292   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -2.2349   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.5423   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -0.3444   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    0.4673   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    0.1815    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    1.0763    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    1.8955   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    1.0713    1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    0.1294   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    1.3865    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    1.1850    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    2.0403    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -2.2308   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -3.1964   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -1.9249   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    0.3659   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    1.5346   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.3216    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -0.8675    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    0.6369    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.0816    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for NP0001121 (3-Methoxybenzenepropanoic acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    8                                                       
CONECT    4    2    9                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    3    5    7                                                  
CONECT    9    4    7   13                                                  
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for NP0001121 (3-Methoxybenzenepropanoic acid)

COMPND    HMDB0011751
HETATM    1  C1  UNL     1      -3.151   1.225   1.257  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.280  -0.005   0.584  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.191  -0.524  -0.084  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.261  -1.729  -0.762  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.168  -2.235  -1.424  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.025  -1.542  -1.421  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.135  -0.344  -0.760  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.356   0.467  -0.696  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.257   0.181   0.438  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.433   1.076   0.360  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.503   1.895  -0.585  1.00  0.00           O  
HETATM   12  O3  UNL     1       4.473   1.071   1.270  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.985   0.129  -0.109  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.126   1.387   1.797  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.383   1.185   2.068  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.946   2.040   0.533  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.223  -2.231  -0.731  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.271  -3.196  -1.949  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.878  -1.925  -1.930  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.942   0.366  -1.634  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.054   1.535  -0.655  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.792   0.322   1.442  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.671  -0.867   0.374  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.412   0.637   2.184  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.946   1.082   0.433  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8   13   13
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   11   11   12
CONECT   12   24
CONECT   13   25
END
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SMILES for NP0001121 (3-Methoxybenzenepropanoic acid)

COC1=CC=CC(CCC(O)=O)=C1
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INCHI for NP0001121 (3-Methoxybenzenepropanoic acid)

InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
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Synonyms
ValueSource
3-MethoxybenzenepropanoateGenerator
3-(3-Methoxyphenyl)propanoateHMDB
3-(3-Methoxyphenyl)propanoic acidHMDB
3-(3-Methoxyphenyl)propionateHMDB
3-(m-Methoxyphenyl)propionateHMDB
3-(m-Methoxyphenyl)propionic acidHMDB
3-MethoxybenzenepropionateHMDB
3-Methoxybenzenepropionic acidHMDB
3-MethoxydihydrocinnamateHMDB
3-Methoxydihydrocinnamic acidHMDB
m-MethoxyhydrocinnamateHMDB
m-Methoxyhydrocinnamic acidHMDB
3-(3’-methoxyphenyl)propanoic acidHMDB
3-(3-Methoxyphenyl)propionic acidHMDB
Chemical FormulaC10H12O3
Average Mass180.2005 Da
Monoisotopic Mass180.07864 Da
IUPAC Name3-(3-methoxyphenyl)propanoic acid
Traditional Name3-(3-methoxyphenyl)propanoic acid
CAS Registry Number10516-71-9
SMILES
COC1=CC=CC(CCC(O)=O)=C1
InChI Identifier
InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChI KeyBJJQJLOZWBZEGA-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-03View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-03View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-03View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-03View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-03View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.133705802, CD3OD, simulated)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-03View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, simulated)varshavi.d26@gmail.comNot AvailableNot Available2021-08-15View Spectrum
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.7 g/LALOGPS
logP1.86ALOGPS
logP1.9ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.31ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.43 m³·mol⁻¹ChemAxon
Polarizability18.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0011751
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028423
KNApSAcK IDNot Available
Chemspider ID59714
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66336
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References