Molecule

ID:117447

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClN₃S
Molecular Mass
293.81494
Exact Mass
293.07534621
Charge
0
InChI
InChI=1S/C14H16ClN3S/c15-12-3-1-11(2-4-12)13-10-19-14(17-13)9-18-7-5-16-6-8-18/h1-4,10,16H,5-9H2
InChIKey
IGZCJKHGXSLOFX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1csc(n1)CN1CCNCC1
Isomeric Smiles
n1c(csc1CN1CCNCC1)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.37381625
LogD (pH = 7.4)
0.9407218
Log P
2.747794
Molar Refractivity
79.4605
Polarizability
32.44532
Polar Surface Area
28.16
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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