Molecule

ID:12892

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃S
Molecular Mass
250.2737
Exact Mass
250.04121319
Charge
0
InChI
InChI=1S/C11H10N2O3S/c14-9(15)5-6-17-11-12-8-4-2-1-3-7(8)10(16)13-11/h1-4H,5-6H2,(H,14,15)(H,12,13,16)
InChIKey
JXTBIXJKHMVXHE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nc(=O)c2c([nH]1)cccc2
Isomeric Smiles
n1c(=O)c2c([nH]c1SCCC(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
3.7015283
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.4786103
LogD (pH = 7.4)
-1.0402977
Log P
2.27619
Molar Refractivity
65.709
Polarizability
24.36892
Polar Surface Area
78.76
Rotatable Bonds
4
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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