Molecule
ID:84713
General Information
Molecular Formula
C₂₁H₁₂ClNO₂
Molecular Mass
345.77848
Exact Mass
345.05565631
Charge
0
InChI
InChI=1S/C21H12ClNO2/c22-21(13-7-2-1-3-8-13)19(24)16-11-6-10-15-14-9-4-5-12-17(14)23(18(15)16)20(21)25/h1-12H
InChIKey
REKDMTKNMXQUKD-UHFFFAOYSA-N
Canonic Smiles
O=C1c2cccc3c2n(C(=O)C1(Cl)c1ccccc1)c1c3cccc1
Isomeric Smiles
n12C(=O)C(c3ccccc3)(Cl)C(=O)c3c1c(ccc3)c1c2cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.523781
LogD (pH = 7.4)
4.523781
Log P
4.523781
Molar Refractivity
95.8122
Polarizability
39.39993
Polar Surface Area
39.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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