Molecule

ID:12704

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃S
Molecular Mass
223.24836
Exact Mass
223.03031415
Charge
0
InChI
InChI=1S/C10H9NO3S/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H,11,14)(H,12,13)
InChIKey
QWXLTZQRYJBZQT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1Sc2ccccc2NC1=O
Isomeric Smiles
c1ccc2c(c1)NC(=O)C(S2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8541193
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.49382463
LogD (pH = 7.4)
-2.080572
Log P
1.1561208
Molar Refractivity
57.7977
Polarizability
21.771658
Polar Surface Area
66.4
Rotatable Bonds
2
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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