Molecule

ID:42053

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClN₃S₂
Molecular Mass
313.86924
Exact Mass
313.04741721
Charge
0
InChI
InChI=1S/C13H16ClN3S2/c1-9(2)17-12(15-16-13(17)18)8-19-7-10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,18)
InChIKey
LPHBBWYJEHLAJI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CSCc1nnc(n1C(C)C)S
Isomeric Smiles
n1(c(nnc1CSCc1ccc(Cl)cc1)S)C(C)C
Calculated Properties
JChem
Acid pKa
7.7942996
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6280606
LogD (pH = 7.4)
3.489564
Log P
3.6302195
Molar Refractivity
87.1637
Polarizability
32.979538
Polar Surface Area
30.71
Rotatable Bonds
5
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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