Molecule

ID:101222

General Information
Structure
MolImage
Molecular Formula
C₇H₅NO₂S
Molecular Mass
167.1851
Exact Mass
167.00409941
Charge
0
InChI
InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
InChIKey
PMHDSACGRKBACK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)ccs2
Isomeric Smiles
c1([nH]c2c(c1)scc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7191389
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.3725535
LogD (pH = 7.4)
-1.8109843
Log P
1.5361398
Molar Refractivity
41.1681
Polarizability
16.529734
Polar Surface Area
53.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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