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Showing NP-Card for Acrylamide-acrylic acid resin (NP0338467)

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Record Information
Version2.0
Created at2024-09-11 15:36:52 UTC
Updated at2024-09-11 15:36:52 UTC
NP-MRD IDNP0338467
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcrylamide-acrylic acid resin
DescriptionAcrylamide-acrylic acid resin belongs to the class of organic compounds known as acrylic acids. These are organic compounds containing acrylic acid CH2=CHCO2H. Acrylamide-acrylic acid resin is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338467 (Acrylamide-acrylic acid resin)


  Mrv0541 02241221072D          

 10  8  0  0  0  0            999 V2000
   -1.0003    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    0.0000    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for NP0338467 (Acrylamide-acrylic acid resin)

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3D SDF for NP0338467 (Acrylamide-acrylic acid resin)

  Mrv0541 02241221072D          

 10  8  0  0  0  0            999 V2000
   -1.0003    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    0.0000    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)C=C.OC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO.C3H4O2/c2*1-2-3(4)5/h2H,1H2,(H2,4,5);2H,1H2,(H,4,5)

> <INCHI_KEY>
RNIHAPSVIGPAFF-UHFFFAOYSA-N

> <FORMULA>
C6H9NO3

> <MOLECULAR_WEIGHT>
143.1406

> <EXACT_MASS>
143.058243159

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.878900124879026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enamide; prop-2-enoic acid

> <JCHEM_LOGP>
-0.273995321

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.699757208504096

> <JCHEM_PKA_STRONGEST_BASIC>
0.8271135071417788

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
19.113599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
acrylamide; acrylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338467 (Acrylamide-acrylic acid resin)
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PDB for NP0338467 (Acrylamide-acrylic acid resin)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -1.867   0.770   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.533   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.533  -1.540   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.800   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.134   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.094   0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.428   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.428  -1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.761   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.095   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   16    0
END

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3D PDB for NP0338467 (Acrylamide-acrylic acid resin)
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SMILES for NP0338467 (Acrylamide-acrylic acid resin)
NC(=O)C=C.OC(=O)C=C
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INCHI for NP0338467 (Acrylamide-acrylic acid resin)
InChI=1S/C3H5NO.C3H4O2/c2*1-2-3(4)5/h2H,1H2,(H2,4,5);2H,1H2,(H,4,5)
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Synonyms
ValueSource
Acrylamide-acrylate resinGenerator
2-Propenamide, polymer with 2-propenoic acidHMDB
2-Propenamide-2-propenoic acid polymerHMDB
2-Propenoic acid, polymer with 2-propenamideHMDB
Acrylamide - acrylic acid resinHMDB
Acrylamide acrylic acid polymerHMDB
Acrylamide-acrylate copolymerHMDB
Acrylamide-acrylate polymerHMDB
Acrylamide-acrylic acid copolymerHMDB
Acrylamide-acrylic acid polymerHMDB
Acrylamide-acrylic resinHMDB
Acrylic acid, polymer with acrylamideHMDB
Acrylic acid, polymer with acrylamide (8ci)HMDB
Acrylic acid-acrylamide copolymerHMDB
Acrylic acid-acrylamide polymerHMDB
Acrysol 51HMDB
Cyanamer P 26HMDB
Cyanamer P26HMDB
Hydrolyzed polyacrylamideHMDB
nalco 623HMDB
Poly(acrylamide-CO-acrylic acid)HMDB, MeSH
Poly(acrylic acid-acrylamide)HMDB
Polyacrylamide, hydrolyzedHMDB
Polyacrylamide, partially hydrolyzedHMDB
PolyhallHMDB
Sansapol amHMDB
Poly(aam-CO-aa)MeSH
Poly(am-CO-aa)MeSH
PAM-aacMeSH
Prop-2-enimidate
prop-2-enoate
Chemical FormulaC6H9NO3
Average Mass143.1406 Da
Monoisotopic Mass143.05824 Da
IUPAC Nameprop-2-enamide; prop-2-enoic acid
Traditional Nameacrylamide; acrylic acid
CAS Registry NumberNot Available
SMILES
NC(=O)C=C.OC(=O)C=C
InChI Identifier
InChI=1S/C3H5NO.C3H4O2/c2*1-2-3(4)5/h2H,1H2,(H2,4,5);2H,1H2,(H,4,5)
InChI KeyRNIHAPSVIGPAFF-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 acrylic acids. These are organic compounds containing acrylic acid CH2=CHCO2H.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAcrylic acids and derivatives  
Direct ParentAcrylic acids  
Alternative Parents
Substituents
  • Acrylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboximidic acid derivative
    • 

  • Carboximidic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
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
logP-0.27ChemAxon
pKa (Strongest Acidic)16.7ChemAxon
pKa (Strongest Basic)0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity19.11 m³·mol⁻¹ChemAxon
Polarizability6.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032161  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008895  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62693  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available