Molecule

ID:27894

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃S
Molecular Mass
265.76178
Exact Mass
265.04404608
Charge
0
InChI
InChI=1S/C12H12ClN3S/c1-2-7-16-11(14-15-12(16)17)8-9-3-5-10(13)6-4-9/h2-6H,1,7-8H2,(H,15,17)
InChIKey
TVXKKKRBRPDOED-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(nnc1S)Cc1ccc(cc1)Cl
Isomeric Smiles
n1(c(nnc1S)Cc1ccc(Cl)cc1)CC=C
Calculated Properties
JChem
Acid pKa
7.49358
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1837254
LogD (pH = 7.4)
2.9443264
Log P
3.1881564
Molar Refractivity
74.7389
Polarizability
27.829956
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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