Molecule

ID:41696

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClN₂OS
Molecular Mass
276.74136
Exact Mass
276.0124116
Charge
0
InChI
InChI=1S/C13H9ClN2OS/c14-13-15-5-10(18-13)7-16-6-9(8-17)11-3-1-2-4-12(11)16/h1-6,8H,7H2
InChIKey
ZBXXBNWXTDBIIP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)Cc1cnc(s1)Cl
Isomeric Smiles
n1(cc(c2c1cccc2)C=O)Cc1sc(nc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4378934
LogD (pH = 7.4)
3.4379058
Log P
3.4379058
Molar Refractivity
73.2562
Polarizability
28.543299
Polar Surface Area
34.89
Rotatable Bonds
3
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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