Molecule

ID:36028

General Information
Structure
Molecular Formula
C₁₆H₁₂ClNO
Molecular Mass
269.72558
Exact Mass
269.06074169
Charge
0
InChI
InChI=1S/C16H12ClNO/c17-14-6-7-16-15(8-14)13(11-19)10-18(16)9-12-4-2-1-3-5-12/h1-8,10-11H,9H2
InChIKey
WREQGSQUZRGXDB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cc(Cl)cc2)Cc1ccccc1
Isomeric Smiles
c1(ccc2n(cc(c2c1)C=O)Cc1ccccc1)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.336704
LogD (pH = 7.4)
4.336704
Log P
4.336704
Molar Refractivity
78.0426
Polarizability
30.672834
Polar Surface Area
22.0
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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