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Showing NP-Card for Sodium nitrate (NaNO3) (NP0334833)

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Record Information
Version2.0
Created at2024-09-10 22:41:27 UTC
Updated at2024-09-10 22:41:28 UTC
NP-MRD IDNP0334833
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium nitrate (NaNO3)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334833 (Sodium nitrate (NaNO3))


  Mrv0541 02241205152D          

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2411    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  4   1   1   2  -1   3   1   4  -1
M  END
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3D MOL for NP0334833 (Sodium nitrate (NaNO3))

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3D SDF for NP0334833 (Sodium nitrate (NaNO3))

  Mrv0541 02241205152D          

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2411    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  CHG  4   1   1   2  -1   3   1   4  -1
M  END
> <DATABASE_ID>
NP0334833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[O-][N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1

> <INCHI_KEY>
VWDWKYIASSYTQR-UHFFFAOYSA-N

> <FORMULA>
NNaO3

> <MOLECULAR_WEIGHT>
84.9947

> <EXACT_MASS>
84.977587546

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.239762129889275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium nitrate

> <JCHEM_LOGP>
0.02841376366666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.399990368988571

> <JCHEM_PKA_STRONGEST_BASIC>
-6.054117228555776

> <JCHEM_POLAR_SURFACE_AREA>
68.88

> <JCHEM_REFRACTIVITY>
9.8534

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium nitrate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334833 (Sodium nitrate (NaNO3))
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PDB for NP0334833 (Sodium nitrate (NaNO3))
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   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       6.050   1.334   0.000  0.00  0.00           O-1
HETATM    3  N   UNK     0       5.280   0.000   0.000  0.00  0.00           N+1
HETATM    4  O   UNK     0       6.050  -1.334   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       3.740   0.000   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for NP0334833 (Sodium nitrate (NaNO3))
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SMILES for NP0334833 (Sodium nitrate (NaNO3))
[Na+].[O-][N+]([O-])=O
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INCHI for NP0334833 (Sodium nitrate (NaNO3))
InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1
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Synonyms
ValueSource
Cubic niterChEBI
NiterChEBI
Nitrate de sodiumChEBI
Nitrate OF sodaChEBI
Nitric acid monosodium saltChEBI
Nitric acid sodium salt (1:1)ChEBI
Nitric acid, sodium saltChEBI
Sodium saltpeterChEBI
Sodium(I) nitrate (1:1)ChEBI
Nitric acid de sodiumGenerator
Nitric acid OF sodaGenerator
Nitrate monosodium saltGenerator
Nitrate sodium salt (1:1)Generator
Nitrate, sodium saltGenerator
Sodium(I) nitric acid (1:1)Generator
Sodium nitric acid (nano3)Generator
Sodium nitric acidGenerator
Chemical FormulaNNaO3
Average Mass84.9947 Da
Monoisotopic Mass84.97759 Da
IUPAC Namesodium nitrate
Traditional Namesodium nitrate
CAS Registry NumberNot Available
SMILES
[Na+].[O-][N+]([O-])=O
InChI Identifier
InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1
InChI KeyVWDWKYIASSYTQR-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 nitrates. These are inorganic compounds in which the largest oxoanion is nitrate, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal oxoanionic compounds  
Sub ClassAlkali metal nitrates  
Direct ParentAlkali metal nitrates  
Alternative Parents
Substituents
  • Alkali metal nitrate
    • 

  • Inorganic sodium salt
    • 

  • Inorganic oxide
    • 

  • 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
logP0.028ChemAxon
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area68.88 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.85 m³·mol⁻¹ChemAxon
Polarizability3.24 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 IDFDB015397  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_nitrate  
METLIN IDNot Available
PubChem Compound24268  
PDB IDNot Available
ChEBI ID63005  
Good Scents IDNot Available
References
General ReferencesNot Available