Molecule

ID:86349

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₃S
Molecular Mass
247.26976
Exact Mass
247.03031415
Charge
0
InChI
InChI=1S/C12H9NO3S/c14-12(15)9-6-17-11(13-9)8-1-2-10-7(5-8)3-4-16-10/h1-2,5-6H,3-4H2,(H,14,15)
InChIKey
NOUOFPSRFBTJCH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)c1ccc2c(c1)CCO2
Isomeric Smiles
n1c(c2ccc3c(c2)CCO3)scc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.1775165
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2811064
LogD (pH = 7.4)
-0.867385
Log P
2.5824592
Molar Refractivity
73.025
Polarizability
24.315521
Polar Surface Area
59.42
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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