Molecule

ID:41361

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂ClNO₂S
Molecular Mass
329.80068
Exact Mass
329.02772731
Charge
0
InChI
InChI=1S/C17H12ClNO2S/c18-13-8-6-12(7-9-13)17-19-16(11-4-2-1-3-5-11)14(22-17)10-15(20)21/h1-9H,10H2,(H,20,21)
InChIKey
IGIVWRJICPRDTF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1sc(nc1c1ccccc1)c1ccc(cc1)Cl
Isomeric Smiles
n1c(sc(c1c1ccccc1)CC(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
4.822419
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.3040805
LogD (pH = 7.4)
2.5311646
Log P
5.064117
Molar Refractivity
97.0287
Polarizability
35.380516
Polar Surface Area
50.19
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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