Molecule

ID:12838

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₂S
Molecular Mass
243.28106
Exact Mass
243.03539953
Charge
0
InChI
InChI=1S/C13H9NO2S/c1-7-3-2-4-8-5-9-6-10(13(15)16)17-12(9)14-11(7)8/h2-6H,1H3,(H,15,16)
InChIKey
GAKUIFOTAALGHN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)nc1c(c2)cccc1C
Isomeric Smiles
c1cc(c2c(c1)cc1c(n2)sc(c1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.0544043
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5488724
LogD (pH = 7.4)
0.2665025
Log P
2.7452266
Molar Refractivity
65.3535
Polarizability
26.558128
Polar Surface Area
50.19
Rotatable Bonds
1
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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