NP-MRD: Showing NP-Card for Coutaric acid (NP0136249)

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Record Information

Version

2.0

Created at

2022-05-12 15:09:38 UTC

Updated at

2022-05-12 15:09:38 UTC

NP-MRD ID

NP0136249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coutaric acid

Description

Coutaric acid, also known as coutarate, belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Coutaric acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.9774    0.2586    2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -0.4335    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.1814    0.6142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8169   -1.8964   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -1.0597   -1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -0.5808    0.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    0.6397    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    1.5533   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    2.7960   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    3.7407   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    3.4882   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    4.9509   -2.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    3.0933   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    2.1849   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    0.9437    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    0.0424    0.6223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -0.1450    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    0.0108    2.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999   -0.5742    2.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   -1.0541    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -0.8419   -0.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9198   -0.2068   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -1.0683   -2.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -2.1942   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -2.9660    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    1.3648    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343   -0.1016    3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    0.1750    2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    0.2097    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -1.2498    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313   -2.0911    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -2.4839   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -2.7000   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -0.4451   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807   -1.7632   -2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -0.4756   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -1.1690    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    1.3720   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    5.5744   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    4.0567   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    2.4648   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840    0.3841    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -1.2797    2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829   -2.1363    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -0.5266    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -0.0036   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7443   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -1.5241   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -0.4728   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -2.1152   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.7378   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -2.5706    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7 15  2  0
 15 14  1  0
 14 13  2  0
 13  9  1  0
  9  8  2  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 21 24  1  0
 24 25  1  0
  8  7  1  0
 21 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  1
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
 14 41  1  0
 13 40  1  0
  8 38  1  0
 12 39  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
M  END


  Mrv1652304062013032D          

 25 26  0  0  1  0            999 V2000
    1.6261   -3.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -1.6506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -0.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7272    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    0.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0136249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CC)NC1=C(C=CC(=C1)C(O)=O)N1C(=O)CC[C@@]1(CN)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/t18-/m1/s1

> <INCHI_KEY>
ZEZFFRWWHKSMEB-GOSISDBHSA-N

> <FORMULA>
C18H27N3O4

> <MOLECULAR_WEIGHT>
349.4247

> <EXACT_MASS>
349.200156367

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.06676867371703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-1.5161384023972506

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.701095498728336

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.939634144592443

> <JCHEM_PKA_STRONGEST_BASIC>
8.682735991017744

> <JCHEM_POLAR_SURFACE_AREA>
115.89

> <JCHEM_REFRACTIVITY>
96.39949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       3.035  -6.648   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.891  -5.618   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.211  -4.112   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.676  -3.636   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.996  -2.129   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.067  -3.081   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.387  -1.575   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.242  -0.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.563   0.962   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.027   1.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.172   0.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.851  -1.099   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.636   0.883   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.781  -0.147   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.956   2.390   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -1.222  -1.020   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.698  -2.485   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.793  -3.731   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.238  -2.485   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.714  -1.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.468  -0.115   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.224   1.227   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.764   1.243   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.712   1.227   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.172   1.243   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    8   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22   24                                             
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
Coutarate	Generator
4-[(2R)-2-(Aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoate	Generator

Chemical Formula

C₁₈H₂₇N₃O₄

Average Mass

349.4247 Da

Monoisotopic Mass

349.20016 Da

IUPAC Name

4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid

Traditional Name

4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid

CAS Registry Number

Not Available

SMILES

CCC(CC)NC1=C(C=CC(=C1)C(O)=O)N1C(=O)CC[C@@]1(CN)CO

InChI Identifier

InChI=1S/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/t18-/m1/s1

InChI Key

ZEZFFRWWHKSMEB-GOSISDBHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Delta amino acid or derivatives
Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
2'-aminoanilide
Aminobenzoic acid
Aminobenzoic acid or derivatives
Benzoic acid
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Pyrrolidone
2-pyrrolidone
1,3-aminoalcohol
Pyrrole
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Amino acid
Carboxamide group
Lactam
Azacycle
Secondary amine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Amine
Carbonyl group
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Primary amine
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.05	ALOGPS
logP	-1.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.94	ChemAxon
pKa (Strongest Basic)	8.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.4 m³·mol⁻¹	ChemAxon
Polarizability	37.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon