Molecule

ID:44245

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃S
Molecular Mass
267.77766
Exact Mass
267.05969614
Charge
0
InChI
InChI=1S/C12H14ClN3S/c1-2-3-7-16-11(14-15-12(16)17)9-5-4-6-10(13)8-9/h4-6,8H,2-3,7H2,1H3,(H,15,17)
InChIKey
UZZVSLCBVYKWJP-UHFFFAOYSA-N
Canonic Smiles
CCCCn1c(S)nnc1c1cccc(c1)Cl
Isomeric Smiles
n1(c(nnc1S)c1cc(Cl)ccc1)CCCC
Calculated Properties
JChem
Acid pKa
7.6793137
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8453531
LogD (pH = 7.4)
3.6731915
Log P
3.8481712
Molar Refractivity
85.3888
Polarizability
28.74653
Polar Surface Area
30.71
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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