Molecule

ID:26542

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClN₂OS
Molecular Mass
292.78382
Exact Mass
292.04371173
Charge
0
InChI
InChI=1S/C14H13ClN2OS/c15-8-4-6-9(7-5-8)17-14(18)12-10-2-1-3-11(10)19-13(12)16/h4-7H,1-3,16H2,(H,17,18)
InChIKey
JVHLUOYATQMKSF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NC(=O)c1c(N)sc2c1CCC2
Isomeric Smiles
c1(c(sc2c1CCC2)N)C(=O)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
11.421964
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.5768104
LogD (pH = 7.4)
4.576773
Log P
4.5768123
Molar Refractivity
80.1817
Polarizability
29.26221
Polar Surface Area
55.12
Rotatable Bonds
2
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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