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Showing NP-Card for Potassium permanganate (NP0337005)

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Record Information
Version2.0
Created at2024-09-11 08:51:05 UTC
Updated at2024-09-11 08:51:05 UTC
NP-MRD IDNP0337005
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium permanganate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337005 (Potassium permanganate)


  Mrv0541 02241215572D          

  6  4  0  0  0  0            999 V2000
   -0.0004   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.6188    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.4436    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.8246   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
M  CHG  1   4   1
M  END
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3D MOL for NP0337005 (Potassium permanganate)

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3D SDF for NP0337005 (Potassium permanganate)

  Mrv0541 02241215572D          

  6  4  0  0  0  0            999 V2000
   -0.0004   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.6188    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.4436    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.8246   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
NP0337005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[K+].O=[Mn](=O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/K.Mn.4O/q+1;;;;;

> <INCHI_KEY>
ZLHLKSSCQNQIFZ-UHFFFAOYSA-N

> <FORMULA>
KMnO4

> <MOLECULAR_WEIGHT>
158.0339

> <EXACT_MASS>
157.881414985

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
6.114869408350826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium tetraoxomanganese

> <JCHEM_LOGP>
-2.1555999999999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
5.7716

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium tetraoxomanganese

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337005 (Potassium permanganate)
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PDB for NP0337005 (Potassium permanganate)
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  O   UNK     0      -0.001  -2.695   0.000  0.00  0.00           O+0
HETATM    2 Mn   UNK     0      -0.001  -1.155   0.000  0.00  0.00          Mn+0
HETATM    3  O   UNK     0      -1.539  -1.309   0.000  0.00  0.00           O+0
HETATM    4  K   UNK     0      -1.231   2.695   0.000  0.00  0.00           K+1
HETATM    5  O   UNK     0       1.539  -1.155   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.001   0.385   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5    6                                             
CONECT    3    2                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    8    0
END

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3D PDB for NP0337005 (Potassium permanganate)
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SMILES for NP0337005 (Potassium permanganate)
[K+].O=[Mn](=O)(=O)=O
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INCHI for NP0337005 (Potassium permanganate)
InChI=1S/K.Mn.4O/q+1;;;;;
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Synonyms
ValueSource
Potassium permanganic acidGenerator
Chemical FormulaKMnO4
Average Mass158.0339 Da
Monoisotopic Mass157.88141 Da
IUPAC Namepotassium tetraoxomanganese
Traditional Namepotassium tetraoxomanganese
CAS Registry NumberNot Available
SMILES
[K+].O=[Mn](=O)(=O)=O
InChI Identifier
InChI=1S/K.Mn.4O/q+1;;;;;
InChI KeyZLHLKSSCQNQIFZ-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 inorganic compounds known as alkali metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal organides  
Sub ClassAlkali metal oxides  
Direct ParentAlkali metal oxides  
Alternative Parents
Substituents
  • Alkali metal oxide
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
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-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area68.28 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity5.77 m³·mol⁻¹ChemAxon
Polarizability6.11 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 IDFDB016259  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPotassium permanganate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available