Molecule

ID:33375

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂S
Molecular Mass
181.21168
Exact Mass
181.01974947
Charge
0
InChI
InChI=1S/C8H7NO2S/c10-4-5-1-2-7-6(3-5)9-8(12)11-7/h1-3,10H,4H2,(H,9,12)
InChIKey
XSTFYMGUAGPERN-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(c1)nc(o2)S
Isomeric Smiles
n1c(oc2c1cc(cc2)CO)S
Calculated Properties
JChem
Acid pKa
7.1611753
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.3209538
LogD (pH = 7.4)
0.9206462
Log P
1.3299729
Molar Refractivity
47.0221
Polarizability
19.355219
Polar Surface Area
46.26
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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