Np mrd loader

Showing NP-Card for 3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid (NP0244369)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-07 05:08:46 UTC
Updated at2022-09-07 05:08:46 UTC
NP-MRD IDNP0244369
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid
DescriptionNCIOpen2_001098 belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof. Based on a literature review very few articles have been published on NCIOpen2_001098.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0244369 (3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid)


  Mrv1652309072207082D          

 11 10  0  0  0  0            999 V2000
    4.5375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   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
    0.8250    1.4289    0.0000 O   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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  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
 10 11  1  4  0  0  0
M  END
Download

3D MOL for NP0244369 (3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -3.9206    0.4526   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    0.4506   -0.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    0.3869    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.3838    1.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    0.3179    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.2506    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183    0.1844    0.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -0.9163    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -1.8411    1.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -1.0295   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.0774   -0.7982 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -0.0908   -1.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    1.0961    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059    0.3219   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    0.2447    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    0.9719   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -1.8580    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    0.7516   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  2  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 12 18  1  0
 10 17  1  0
  7 16  1  0
  6 15  1  0
  5 14  1  0
  4 13  1  0
  2  1  1  0
M  END
Download

3D SDF for NP0244369 (3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid)


  Mrv1652309072207082D          

 11 10  0  0  0  0            999 V2000
    4.5375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   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
    0.8250    1.4289    0.0000 O   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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  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
 10 11  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0244369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ON=CC(=O)NC=CC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O3/c6-4(9)1-2-7-5(10)3-8-11/h1-3,11H,(H2,6,9)(H,7,10)

> <INCHI_KEY>
QSQKMLSXKVSYMJ-UHFFFAOYSA-N

> <FORMULA>
C5H7N3O3

> <MOLECULAR_WEIGHT>
157.129

> <EXACT_MASS>
157.048741097

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.058301427255351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid

> <JCHEM_LOGP>
-3.4089969599439573

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.570153361295462

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.546591768051516

> <JCHEM_PKA_STRONGEST_BASIC>
11.815016476317824

> <JCHEM_POLAR_SURFACE_AREA>
105.77000000000001

> <JCHEM_REFRACTIVITY>
47.80720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0244369 (3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid)

Download
PDB for NP0244369 (3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  N   UNK     0       8.470   4.001   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.160   5.335   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

Download
3D PDB for NP0244369 (3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid)
Download
SMILES for NP0244369 (3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid)
ON=CC(=O)NC=CC(O)=N
Download
INCHI for NP0244369 (3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid)
InChI=1S/C5H7N3O3/c6-4(9)1-2-7-5(10)3-8-11/h1-3,11H,(H2,6,9)(H,7,10)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC5H7N3O3
Average Mass157.1290 Da
Monoisotopic Mass157.04874 Da
IUPAC Name3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid
Traditional Name3-[2-(hydroxyimino)acetamido]prop-2-enimidic acid
CAS Registry NumberNot Available
SMILES
ON=CC(=O)NC=CC(O)=N
InChI Identifier
InChI=1S/C5H7N3O3/c6-4(9)1-2-7-5(10)3-8-11/h1-3,11H,(H2,6,9)(H,7,10)
InChI KeyQSQKMLSXKVSYMJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAcrylic acids and derivatives  
Direct ParentAcrylic acids and derivatives  
Alternative Parents
Substituents
  • Acrylic acid or derivatives
    • 

  • Vinylogous amide
    • 

  • Secondary carboxylic acid amide
    • 

  • Primary carboxylic acid amide
    • 

  • Aldoxime
    • 

  • Carboxamide group
    • 

  • Oxime
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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-3.4ChemAxon
pKa (Strongest Acidic)0.55ChemAxon
pKa (Strongest Basic)11.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area105.77 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.81 m³·mol⁻¹ChemAxon
Polarizability14.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4911508  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6399217  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]