Molecule

ID:65031

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO₂S
Molecular Mass
281.75788
Exact Mass
281.02772731
Charge
0
InChI
InChI=1S/C13H12ClNO2S/c1-2-17-12(16)7-11-8-18-13(15-11)9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3
InChIKey
VTDNBASRFGRNAV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1csc(n1)c1ccc(cc1)Cl
Isomeric Smiles
s1cc(nc1c1ccc(cc1)Cl)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
19.504286
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.787013
LogD (pH = 7.4)
3.7871523
Log P
3.7871542
Molar Refractivity
81.6261
Polarizability
28.395792
Polar Surface Area
39.19
Rotatable Bonds
5
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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