Molecule

ID:14577

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClN₂OS
Molecular Mass
292.78382
Exact Mass
292.04371173
Charge
0
InChI
InChI=1S/C14H13ClN2OS/c15-10-5-1-3-7-12(10)17-14(18)9-19-13-8-4-2-6-11(13)16/h1-8H,9,16H2,(H,17,18)
InChIKey
XLWHGWZWZUUUBM-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1Cl)CSc1ccccc1N
Isomeric Smiles
c1(SCC(=O)Nc2c(cccc2)Cl)c(cccc1)N
Calculated Properties
JChem
Acid pKa
12.3548
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9752214
LogD (pH = 7.4)
2.9774992
Log P
2.977533
Molar Refractivity
82.8316
Polarizability
30.865576
Polar Surface Area
55.12
Rotatable Bonds
4
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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