Molecule

ID:33401

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂S
Molecular Mass
181.21168
Exact Mass
181.01974947
Charge
0
InChI
InChI=1S/C8H7NO2S/c1-10-5-2-3-7-6(4-5)9-8(12)11-7/h2-4H,1H3,(H,9,12)
InChIKey
QGTUVLRFJOUWBN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(o2)S
Isomeric Smiles
n1c(oc2c1cc(cc2)OC)S
Calculated Properties
JChem
Acid pKa
7.038496
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9277313
LogD (pH = 7.4)
1.4571837
Log P
1.9396514
Molar Refractivity
46.6694
Polarizability
19.415348
Polar Surface Area
35.26
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
No Data Available
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Molecule Details
References
Bioactivity
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