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Showing NP-Card for Silica gel (NP0338706)

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Record Information
Version2.0
Created at2024-09-11 17:10:19 UTC
Updated at2024-09-11 17:10:19 UTC
NP-MRD IDNP0338706
Secondary Accession NumbersNone
Natural Product Identification
Common NameSilica gel
DescriptionSilica gel belongs to the class of inorganic compounds known as metalloid 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 a metalloid. Silica gel is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338706 (Silica gel)


  Mrv0541 02241223372D          

  2  0  0  0  0  0            999 V2000
    0.0000  -68.9429    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   68.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for NP0338706 (Silica gel)

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3D SDF for NP0338706 (Silica gel)

  Mrv0541 02241223372D          

  2  0  0  0  0  0            999 V2000
    0.0000  -68.9429    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   68.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
NP0338706

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.[SiH4]

> <INCHI_IDENTIFIER>
InChI=1S/H2O.H4Si/h1H2;1H4

> <INCHI_KEY>
IMJRKWHUYBZDFD-UHFFFAOYSA-N

> <FORMULA>
H6OSi

> <MOLECULAR_WEIGHT>
50.1325

> <EXACT_MASS>
50.018791347

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
3.122983870567176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrate silane

> <JCHEM_LOGP>
-1.2590000000000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7999999999999998

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
3.2

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydrate silane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338706 (Silica gel)
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PDB for NP0338706 (Silica gel)
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 Si   UNK     0       0.000-128.693   0.000  0.00  0.00          Si+0
HETATM    2  O   UNK     0       0.000 128.693   0.000  0.00  0.00           O+0
MASTER        0    0    0    0    0    0    0    0    2    0    0    0
END

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3D PDB for NP0338706 (Silica gel)
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SMILES for NP0338706 (Silica gel)
O.[SiH4]
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INCHI for NP0338706 (Silica gel)
InChI=1S/H2O.H4Si/h1H2;1H4
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View in JSmol
SynonymsNot Available
Chemical FormulaH6OSi
Average Mass50.1325 Da
Monoisotopic Mass50.01879 Da
IUPAC Namehydrate silane
Traditional Namehydrate silane
CAS Registry NumberNot Available
SMILES
O.[SiH4]
InChI Identifier
InChI=1S/H2O.H4Si/h1H2;1H4
InChI KeyIMJRKWHUYBZDFD-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 metalloid 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 a metalloid.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassMetalloid organides  
Sub ClassMetalloid oxides  
Direct ParentMetalloid oxides  
Alternative Parents
Substituents
  • Metalloid oxide
    • 

  • 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-1.3ChemAxon
pKa (Strongest Acidic)15.7ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity3.2 m³·mol⁻¹ChemAxon
Polarizability3.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035897  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014682  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSilica gel  
METLIN IDNot Available
PubChem Compound71343972  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available