Molecule

ID:44104

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNOS
Molecular Mass
211.66804
Exact Mass
210.9858625
Charge
0
InChI
InChI=1S/C9H6ClNOS/c10-8-3-1-7(2-4-8)9(12)5-13-6-11/h1-4H,5H2
InChIKey
JSIQRJQKMVTGJN-UHFFFAOYSA-N
Canonic Smiles
N#CSCC(=O)c1ccc(cc1)Cl
Isomeric Smiles
C(#N)SCC(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
13.37206
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4176953
LogD (pH = 7.4)
2.4176948
Log P
2.4176953
Molar Refractivity
54.8523
Polarizability
20.744934
Polar Surface Area
40.86
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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