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Showing NP-Card for Sodium fluoride (NaF) (NP0337158)

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Record Information
Version2.0
Created at2024-09-11 09:33:54 UTC
Updated at2024-09-11 09:33:55 UTC
NP-MRD IDNP0337158
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium fluoride (NaF)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337158 (Sodium fluoride (NaF))


  Mrv0541 02241216302D          

  2  0  0  0  0  0            999 V2000
    0.0000  -68.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   68.9429    0.0000 F   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0337158 (Sodium fluoride (NaF))

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3D SDF for NP0337158 (Sodium fluoride (NaF))

  Mrv0541 02241216302D          

  2  0  0  0  0  0            999 V2000
    0.0000  -68.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   68.9429    0.0000 F   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0337158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[F-].[Na+]

> <INCHI_IDENTIFIER>
InChI=1S/FH.Na/h1H;/q;+1/p-1

> <INCHI_KEY>
PUZPDOWCWNUUKD-UHFFFAOYSA-M

> <FORMULA>
FNa

> <MOLECULAR_WEIGHT>
41.9882

> <EXACT_MASS>
41.98817288

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium fluoride

> <JCHEM_LOGP>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1699999999999995

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium fluoride

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337158 (Sodium fluoride (NaF))
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PDB for NP0337158 (Sodium fluoride (NaF))
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 Na   UNK     0       0.000-128.693   0.000  0.00  0.00          Na+1
HETATM    2  F   UNK     0       0.000 128.693   0.000  0.00  0.00           F-1
MASTER        0    0    0    0    0    0    0    0    2    0    0    0
END

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3D PDB for NP0337158 (Sodium fluoride (NaF))
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SMILES for NP0337158 (Sodium fluoride (NaF))
[F-].[Na+]
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INCHI for NP0337158 (Sodium fluoride (NaF))
InChI=1S/FH.Na/h1H;/q;+1/p-1
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Synonyms
ValueSource
NaFChEBI
FluorinseKegg
Fluorides, sodiumMeSH
FluoristatsMeSH
OssinMeSH
Procter and gamble brand OF sodium fluorideMeSH
FluoristatMeSH
OssinsMeSH
Fluoride, sodiumMeSH
ZymafluorMeSH
Sodium fluoridesMeSH
ZymafluorsMeSH
Chemical FormulaFNa
Average Mass41.9882 Da
Monoisotopic Mass41.98817 Da
IUPAC Namesodium fluoride
Traditional Namesodium fluoride
CAS Registry NumberNot Available
SMILES
[F-].[Na+]
InChI Identifier
InChI=1S/FH.Na/h1H;/q;+1/p-1
InChI KeyPUZPDOWCWNUUKD-UHFFFAOYSA-M
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 fluorides. These are inorganic compounds in which the largest halogen atom is fluorine, and the heaviest metal atom is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal salts  
Sub ClassAlkali metal fluorides  
Direct ParentAlkali metal fluorides  
Alternative Parents
Substituents
  • Alkali metal fluoride
    • 

  • Inorganic sodium salt
    • 

  • Inorganic salt
Molecular FrameworkNot Available
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
logP-0.77ChemAxon
pKa (Strongest Acidic)3.17ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB09325  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015440  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC08142  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_Fluoride  
METLIN IDNot Available
PubChem Compound5235  
PDB IDNot Available
ChEBI ID28741  
Good Scents IDNot Available
References
General ReferencesNot Available