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Showing NP-Card for Potassium binoxylate (NP0047012)

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Record Information
Version2.0
Created at2022-03-17 20:33:11 UTC
Updated at2022-03-17 20:33:11 UTC
NP-MRD IDNP0047012
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium binoxylate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047012 (Potassium binoxylate)


  Mrv1533007131513472D          

  7  5  0  0  0  0            999 V2000
    1.6500   -0.0000    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 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
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3D MOL for NP0047012 (Potassium binoxylate)

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3D SDF for NP0047012 (Potassium binoxylate)

  Mrv1533007131513472D          

  7  5  0  0  0  0            999 V2000
    1.6500   -0.0000    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 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
NP0047012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[K+].OC(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O4.K/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+1/p-1

> <INCHI_KEY>
JMTCDHVHZSGGJA-UHFFFAOYSA-M

> <FORMULA>
C2HKO4

> <MOLECULAR_WEIGHT>
128.124

> <EXACT_MASS>
127.95119

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.8398710183989735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium hydrogen oxalate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.2637515693333333

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.11022297886122

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3639908147001307

> <JCHEM_POLAR_SURFACE_AREA>
77.43

> <JCHEM_REFRACTIVITY>
25.275700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium hydrogen oxalate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0047012 (Potassium binoxylate)
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PDB for NP0047012 (Potassium binoxylate)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.390  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    7  K   UNK     0       0.000   0.000   0.000  0.00  0.00           K+1
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   10    0
END

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3D PDB for NP0047012 (Potassium binoxylate)
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SMILES for NP0047012 (Potassium binoxylate)
[K+].OC(=O)C([O-])=O
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INCHI for NP0047012 (Potassium binoxylate)
InChI=1S/C2H2O4.K/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+1/p-1
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Synonyms
ValueSource
Potassium binoxylic acidGenerator
Chemical FormulaC2HKO4
Average Mass128.1240 Da
Monoisotopic Mass127.95119 Da
IUPAC Namepotassium hydrogen oxalate
Traditional Namepotassium hydrogen oxalate
CAS Registry NumberNot Available
SMILES
[K+].OC(=O)C([O-])=O
InChI Identifier
InChI=1S/C2H2O4.K/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+1/p-1
InChI KeyJMTCDHVHZSGGJA-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Rumex acetosaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassDicarboxylic acids and derivatives  
Direct ParentDicarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid salt
    • 

  • Organic alkali metal salt
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic potassium salt
    • 

  • Organic salt
    • 

  • Organooxygen 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-0.29ALOGPS
logP-0.26ChemAxon
logS0.02ALOGPS
pKa (Strongest Acidic)1.36ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.28 m³·mol⁻¹ChemAxon
Polarizability5.84 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 IDFDB006971  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31394  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available