Molecule

ID:117627

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃S
Molecular Mass
269.79354
Exact Mass
269.07534621
Charge
0
InChI
InChI=1S/C12H16ClN3S/c1-8-6-9(13)7-10-11(8)15-12(17-10)14-4-5-16(2)3/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKey
ICZFEYBZGYCXSE-UHFFFAOYSA-N
Canonic Smiles
CN(CCNc1sc2c(n1)c(C)cc(c2)Cl)C
Isomeric Smiles
n1c(sc2c1c(cc(c2)Cl)C)NCCN(C)C
Calculated Properties
JChem
Acid pKa
15.550486
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4237674
LogD (pH = 7.4)
2.1484082
Log P
3.4066105
Molar Refractivity
74.6609
Polarizability
29.265612
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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