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Showing NP-Card for Sodium polymethacrylate (NP0338515)

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Record Information
Version2.0
Created at2024-09-11 15:50:41 UTC
Updated at2024-09-11 15:50:41 UTC
NP-MRD IDNP0338515
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium polymethacrylate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338515 (Sodium polymethacrylate)


  Mrv1652304032121212D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
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3D MOL for NP0338515 (Sodium polymethacrylate)

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3D SDF for NP0338515 (Sodium polymethacrylate)

  Mrv1652304032121212D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)

> <INCHI_KEY>
CERQOIWHTDAKMF-UHFFFAOYSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.0892

> <EXACT_MASS>
86.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.37848673508563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylprop-2-enoic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.9284977819999999

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.850525670894635

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
21.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methacrylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338515 (Sodium polymethacrylate)
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PDB for NP0338515 (Sodium polymethacrylate)
HEADER    PROTEIN                                 03-APR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-21         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0338515 (Sodium polymethacrylate)
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SMILES for NP0338515 (Sodium polymethacrylate)
CC(=C)C(O)=O
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INCHI for NP0338515 (Sodium polymethacrylate)
InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)
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View in JSmol
Synonyms
ValueSource
2-Methyl-2-propenoic acidChEBI
2-Methylacrylic acidChEBI
2-Methylenepropionic acidChEBI
2-Methylpropenoic acidChEBI
2-MethylpropensaeureChEBI
alpha-Methacrylic acidChEBI
alpha-Methylacrylic acidChEBI
MethacrylsaeureChEBI
MethakrylsaeureChEBI
Methylacrylic acidChEBI
2-Methyl-2-propenoateGenerator
2-MethylacrylateGenerator
2-MethylenepropionateGenerator
2-MethylpropenoateGenerator
a-MethacrylateGenerator
a-Methacrylic acidGenerator
alpha-MethacrylateGenerator
Α-methacrylateGenerator
Α-methacrylic acidGenerator
a-MethylacrylateGenerator
a-Methylacrylic acidGenerator
alpha-MethylacrylateGenerator
Α-methylacrylateGenerator
Α-methylacrylic acidGenerator
MethylacrylateGenerator
MethacrylateGenerator
Methacrylic acid, calcium saltMeSH
Methacrylic acid, sodium saltMeSH
Sodium methacrylateMeSH
Chemical FormulaC4H6O2
Average Mass86.0892 Da
Monoisotopic Mass86.03678 Da
IUPAC Name2-methylprop-2-enoic acid
Traditional Namemethacrylic acid
CAS Registry NumberNot Available
SMILES
CC(=C)C(O)=O
InChI Identifier
InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)
InChI KeyCERQOIWHTDAKMF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acids  
Direct ParentCarboxylic acids  
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.63ALOGPS
logP0.93ChemAxon
logS0.12ALOGPS
pKa (Strongest Acidic)4.85ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity21.65 m³·mol⁻¹ChemAxon
Polarizability8.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004841  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethacrylic_acid  
METLIN IDNot Available
PubChem Compound4093  
PDB IDNot Available
ChEBI ID25219  
Good Scents IDNot Available
References
General ReferencesNot Available