Np mrd loader

Showing NP-Card for Sodium silicate (NP0338600)

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Record Information
Version2.0
Created at2024-09-11 16:18:51 UTC
Updated at2024-09-11 16:18:51 UTC
NP-MRD IDNP0338600
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium silicate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338600 (Sodium silicate)


  Mrv0541 02241221422D          

  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 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.7145    0.0000 O   0  0  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  2   1   1   2  -1
M  END
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3D MOL for NP0338600 (Sodium silicate)

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3D SDF for NP0338600 (Sodium silicate)

  Mrv0541 02241221422D          

  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 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.7145    0.0000 O   0  0  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  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338600

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/Na.HO3Si/c;1-4(2)3/h;1H/q+1;-1

> <INCHI_KEY>
KSYJCUIKDCQRDE-UHFFFAOYSA-N

> <FORMULA>
HNaO3Si

> <MOLECULAR_WEIGHT>
100.0814

> <EXACT_MASS>
99.959265106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
4.53252831975729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydroxysilanoylolate

> <JCHEM_LOGP>
-1.3787999999999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.468652363253494

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.838695825533522

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
5.4504

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydroxysilanoylolate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338600 (Sodium silicate)
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PDB for NP0338600 (Sodium silicate)
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 Si   UNK     0       5.280   0.000   0.000  0.00  0.00          Si+0
HETATM    4  O   UNK     0       6.050  -1.334   0.000  0.00  0.00           O+0
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 NP0338600 (Sodium silicate)
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SMILES for NP0338600 (Sodium silicate)
[Na+].O[Si]([O-])=O
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INCHI for NP0338600 (Sodium silicate)
InChI=1S/Na.HO3Si/c;1-4(2)3/h;1H/q+1;-1
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Synonyms
ValueSource
Sodium silicic acidGenerator
Chemical FormulaHNaO3Si
Average Mass100.0814 Da
Monoisotopic Mass99.95927 Da
IUPAC Namesodium hydroxysilanoylolate
Traditional Namesodium hydroxysilanoylolate
CAS Registry NumberNot Available
SMILES
[Na+].O[Si]([O-])=O
InChI Identifier
InChI=1S/Na.HO3Si/c;1-4(2)3/h;1H/q+1;-1
InChI KeyKSYJCUIKDCQRDE-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 silicates. These are inorganic compounds in which the largest oxoanion is silicate, 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 silicates  
Direct ParentAlkali metal silicates  
Alternative Parents
Substituents
  • Silicate
    • 

  • Alkali metal silicate
    • 

  • Inorganic sodium salt
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
    • 

  • Inorganic metalloid 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-1.4ChemAxon
pKa (Strongest Acidic)3.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity5.45 m³·mol⁻¹ChemAxon
Polarizability4.53 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 IDFDB010280  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium silicate  
METLIN IDNot Available
PubChem Compound19347734  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available