Molecule

ID:74716

General Information
Structure
Molecular Formula
C₁₁H₉ClN₂OS
Molecular Mass
252.71996
Exact Mass
252.0124116
Charge
0
InChI
InChI=1S/C11H9ClN2OS/c12-7-3-1-6(2-4-7)9-5-8(13)10(16-9)11(14)15/h1-5H,13H2,(H2,14,15)
InChIKey
MQYJPACEBWKWEH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1cc(c(s1)C(=O)N)N
Isomeric Smiles
s1c(c(cc1c1ccc(cc1)Cl)N)C(=O)N
Calculated Properties
JChem
Acid pKa
15.332439
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8058176
LogD (pH = 7.4)
2.8058176
Log P
2.8058176
Molar Refractivity
66.4518
Polarizability
25.769245
Polar Surface Area
69.11
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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