Molecule

ID:14613

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇NO₂S
Molecular Mass
229.25448
Exact Mass
229.01974947
Charge
0
InChI
InChI=1S/C12H7NO2S/c14-7-8-5-6-10(15-8)12-13-9-3-1-2-4-11(9)16-12/h1-7H
InChIKey
WTVOYONXUGCDPY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(o1)c1nc2c(s1)cccc2
Isomeric Smiles
c1(c2oc(cc2)C=O)nc2c(s1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8309827
LogD (pH = 7.4)
2.830992
Log P
2.8309922
Molar Refractivity
71.0827
Polarizability
24.6873
Polar Surface Area
43.1
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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