Molecule

ID:25841

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃ClN₂O
Molecular Mass
296.75092
Exact Mass
296.07164073
Charge
0
InChI
InChI=1S/C17H13ClN2O/c18-16-8-6-13(7-9-16)10-20-11-15(12-21)17(19-20)14-4-2-1-3-5-14/h1-9,11-12H,10H2
InChIKey
FEJGPTYZJNOGDJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(nc1c1ccccc1)Cc1ccc(cc1)Cl
Isomeric Smiles
c1(c(nn(c1)Cc1ccc(Cl)cc1)c1ccccc1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.4751773
LogD (pH = 7.4)
4.4752016
Log P
4.4752016
Molar Refractivity
95.727
Polarizability
33.211002
Polar Surface Area
34.89
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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