Molecule

ID:77254

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃S
Molecular Mass
267.77766
Exact Mass
267.05969614
Charge
0
InChI
InChI=1S/C12H14ClN3S/c1-8(2)7-16-11(14-15-12(16)17)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,17)
InChIKey
SUQJZZMSMMMAQN-UHFFFAOYSA-N
Canonic Smiles
CC(Cn1c(S)nnc1c1ccc(cc1)Cl)C
Isomeric Smiles
n1(c(nnc1S)c1ccc(cc1)Cl)CC(C)C
Calculated Properties
JChem
Acid pKa
7.6733027
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7657146
LogD (pH = 7.4)
3.5916324
Log P
3.7685754
Molar Refractivity
85.2594
Polarizability
28.747034
Polar Surface Area
30.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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