Molecule
ID:121469
General Information
Molecular Formula
C₁₆H₁₃ClN₂O
Molecular Mass
284.74022
Exact Mass
284.07164073
Charge
0
InChI
InChI=1S/C16H13ClN2O/c17-10-11-19-15(12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16(19)20/h1-9H,10-11H2
InChIKey
KQNZYZBXYOSFGX-UHFFFAOYSA-N
Canonic Smiles
ClCCn1c(nc2c(c1=O)cccc2)c1ccccc1
Isomeric Smiles
n1(c(nc2c(c1=O)cccc2)c1ccccc1)CCCl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5152793
LogD (pH = 7.4)
3.5157745
Log P
3.515781
Molar Refractivity
82.3004
Polarizability
30.057598
Polar Surface Area
32.67
Rotatable Bonds
3
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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