Molecule

ID:72445

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁ClN₂OS
Molecular Mass
302.77864
Exact Mass
302.02806166
Charge
0
InChI
InChI=1S/C15H11ClN2OS/c16-13(10-6-2-1-3-7-10)14(19)18-15-17-11-8-4-5-9-12(11)20-15/h1-9,13H,(H,17,18,19)
InChIKey
BRIYPAAWPVVJSI-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)Cl)Nc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)NC(=O)C(c1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
10.481885
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5092006
LogD (pH = 7.4)
4.508864
Log P
4.5092053
Molar Refractivity
80.5761
Polarizability
31.92172
Polar Surface Area
41.99
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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