Molecule

ID:117381

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClN₂O₃S
Molecular Mass
282.70288
Exact Mass
281.98659077
Charge
0
InChI
InChI=1S/C11H7ClN2O3S/c12-7-3-1-6(2-4-7)9(15)14-11-13-8(5-18-11)10(16)17/h1-5H,(H,16,17)(H,13,14,15)
InChIKey
VJACERFCHOATIV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)Nc1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(NC(=O)c2ccc(cc2)Cl)sc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1606472
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.74143475
LogD (pH = 7.4)
-0.3997993
Log P
3.0556514
Molar Refractivity
67.9622
Polarizability
25.12716
Polar Surface Area
79.29
Rotatable Bonds
3
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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