Molecule

ID:14145

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₃S
Molecular Mass
273.73588
Exact Mass
273.02264193
Charge
0
InChI
InChI=1S/C11H12ClNO3S/c1-16-11(15)9-6-3-2-4-7(6)17-10(9)13-8(14)5-12/h2-5H2,1H3,(H,13,14)
InChIKey
NGXDJCBKQZVJSY-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc2c(c1C(=O)OC)CCC2
Isomeric Smiles
c1(c(c2c(s1)CCC2)C(=O)OC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.032261
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4883277
LogD (pH = 7.4)
3.4873786
Log P
3.48834
Molar Refractivity
66.7845
Polarizability
24.93133
Polar Surface Area
55.4
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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