Molecule

ID:72444

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂OS
Molecular Mass
252.71996
Exact Mass
252.0124116
Charge
0
InChI
InChI=1S/C11H9ClN2OS/c12-9(8-4-2-1-3-5-8)10(15)14-11-13-6-7-16-11/h1-7,9H,(H,13,14,15)
InChIKey
BDBCWILLJCUQQW-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)Cl)Nc1nccs1
Isomeric Smiles
N(C(=O)C(c1ccccc1)Cl)c1nccs1
Calculated Properties
JChem
Acid pKa
10.525848
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0277672
LogD (pH = 7.4)
3.0274634
Log P
3.0277722
Molar Refractivity
64.7138
Polarizability
24.456993
Polar Surface Area
41.99
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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