Molecule

ID:56285

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂ClNO₂
Molecular Mass
297.73568
Exact Mass
297.05565631
Charge
0
InChI
InChI=1S/C17H12ClNO2/c1-21-12-8-6-11(7-9-12)16-10-14(17(18)20)13-4-2-3-5-15(13)19-16/h2-10H,1H3
InChIKey
RIGRAYGPBGPWCR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)Cl
Isomeric Smiles
c1(cc(nc2c1cccc2)c1ccc(cc1)OC)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.197182
LogD (pH = 7.4)
4.197217
Log P
4.1972175
Molar Refractivity
82.3214
Polarizability
34.19249
Polar Surface Area
39.19
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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