Molecule

ID:118238

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClN₃OS
Molecular Mass
297.80364
Exact Mass
297.07026083
Charge
0
InChI
InChI=1S/C13H16ClN3OS/c14-10-1-2-11-12(9-10)19-13(16-11)15-3-4-17-5-7-18-8-6-17/h1-2,9H,3-8H2,(H,15,16)
InChIKey
HITFPRZXEPKHEW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)sc(n2)NCCN1CCOCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Cl)NCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
15.083152
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7850988
LogD (pH = 7.4)
2.6392214
Log P
2.6746886
Molar Refractivity
78.6942
Polarizability
31.160557
Polar Surface Area
37.39
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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