Molecule

ID:121851

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClN₂OS
Molecular Mass
276.74136
Exact Mass
276.0124116
Charge
0
InChI
InChI=1S/C13H9ClN2OS/c14-7-11-15-12(17)9-6-10(18-13(9)16-11)8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16,17)
InChIKey
XIZLGTMVTXLUGC-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2sc(cc2c(=O)[nH]1)c1ccccc1
Isomeric Smiles
c12c(c(=O)[nH]c(n1)CCl)cc(s2)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.290278
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9010704
LogD (pH = 7.4)
2.896245
Log P
2.9011538
Molar Refractivity
73.3291
Polarizability
28.276571
Polar Surface Area
41.46
Rotatable Bonds
2
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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