Molecule

ID:86887

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃OS
Molecular Mass
295.78776
Exact Mass
295.05461076
Charge
0
InChI
InChI=1S/C13H14ClN3OS/c1-13(2,3)9-7-19-12(16-9)17-11(18)8-4-5-15-10(14)6-8/h4-7H,1-3H3,(H,16,17,18)
InChIKey
JFEZTGLPSPSCAG-UHFFFAOYSA-N
Canonic Smiles
Clc1nccc(c1)C(=O)Nc1scc(n1)C(C)(C)C
Isomeric Smiles
n1c(NC(=O)c2cc(ncc2)Cl)scc1C(C)(C)C
Calculated Properties
JChem
Acid pKa
9.105918
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9455266
LogD (pH = 7.4)
3.9375901
Log P
3.9456294
Molar Refractivity
78.2763
Polarizability
29.09501
Polar Surface Area
54.88
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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