Molecule

ID:26963

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₂OS
Molecular Mass
316.80522
Exact Mass
316.04371173
Charge
0
InChI
InChI=1S/C16H13ClN2OS/c1-10-2-7-13-14(8-10)21-16(19-13)11-3-5-12(6-4-11)18-15(20)9-17/h2-8H,9H2,1H3,(H,18,20)
InChIKey
QJGSHPBQTMVTJR-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2)C)c1ccc(NC(=O)CCl)cc1
Calculated Properties
JChem
Acid pKa
13.061989
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.426485
LogD (pH = 7.4)
4.426714
Log P
4.4267178
Molar Refractivity
96.8877
Polarizability
34.350487
Polar Surface Area
41.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
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