Molecule

ID:118210

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃S
Molecular Mass
269.79354
Exact Mass
269.07534621
Charge
0
InChI
InChI=1S/C12H16ClN3S/c1-8-4-5-9(13)11-10(8)15-12(17-11)14-6-7-16(2)3/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKey
YIZZKDFLRAXXRD-UHFFFAOYSA-N
Canonic Smiles
CN(CCNc1sc2c(n1)c(C)ccc2Cl)C
Isomeric Smiles
c12c(nc(s1)NCCN(C)C)c(ccc2Cl)C
Calculated Properties
JChem
Acid pKa
15.53585
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42508814
LogD (pH = 7.4)
2.1495254
Log P
3.4066105
Molar Refractivity
74.6609
Polarizability
29.286068
Polar Surface Area
28.16
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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