Molecule

ID:57674

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₄OS₂
Molecular Mass
324.80906
Exact Mass
323.99063061
Charge
0
InChI
InChI=1S/C12H9ClN4OS2/c13-8-3-1-7(2-4-8)10-15-9(5-18-10)6-19-12-17-16-11(14)20-12/h1-5H,6H2,(H2,14,16)
InChIKey
MBBRCWANRJMRGC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1occ(n1)CSc1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)SCc1nc(oc1)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
14.464542
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9813976
LogD (pH = 7.4)
2.9814005
Log P
2.9814005
Molar Refractivity
92.6489
Polarizability
31.084906
Polar Surface Area
77.83
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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