Molecule

ID:8564

General Information
Structure
Molecular Formula
C₈H₅NO₂S
Molecular Mass
179.1958
Exact Mass
179.00409941
Charge
0
InChI
InChI=1S/C8H5NO2S/c12-4-9-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
InChIKey
UVVSPZKAEJHDCY-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc2c(c1)OCO2
Isomeric Smiles
C(=Nc1cc2c(OCO2)cc1)=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6183028
LogD (pH = 7.4)
2.6183045
Log P
2.6183045
Molar Refractivity
48.8878
Polarizability
18.487007
Polar Surface Area
30.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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