Molecule

ID:27047

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNOS
Molecular Mass
215.6998
Exact Mass
215.01716263
Charge
0
InChI
InChI=1S/C9H10ClNOS/c1-13-8-4-2-3-7(5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
InChIKey
MVHJOIYPKBFDCH-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cccc(c1)SC
Isomeric Smiles
C(=O)(Nc1cc(SC)ccc1)CCl
Calculated Properties
JChem
Acid pKa
13.282899
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.376517
LogD (pH = 7.4)
2.3765166
Log P
2.376517
Molar Refractivity
58.4331
Polarizability
21.923405
Polar Surface Area
29.1
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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