Molecule

ID:74697

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂S
Molecular Mass
193.22238
Exact Mass
193.01974947
Charge
0
InChI
InChI=1S/C9H7NO2S/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12)
InChIKey
ZOAYQTSFMDZTQA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nc2c(s1)cccc2
Isomeric Smiles
n1c(sc2c1cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.313564
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.91097564
LogD (pH = 7.4)
-0.8286814
Log P
2.1287649
Molar Refractivity
47.9135
Polarizability
19.82062
Polar Surface Area
50.19
Rotatable Bonds
2
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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