Molecule
ID:119100
General Information
Molecular Formula
C₁₈H₁₄ClNO₂
Molecular Mass
311.76226
Exact Mass
311.07130637
Charge
0
InChI
InChI=1S/C18H14ClNO2/c19-10-9-12-5-7-13(8-6-12)17(21)11-15-14-3-1-2-4-16(14)20-18(15)22/h1-8,11H,9-10H2,(H,20,22)/b15-11-
InChIKey
RHCSSGCPGXBBGS-PTNGSMBKSA-N
Canonic Smiles
ClCCc1ccc(cc1)C(=O)/C=C/1\C(=O)Nc2c1cccc2
Isomeric Smiles
C\1(=C/C(=O)c2ccc(cc2)CCCl)/C(=O)Nc2c1cccc2
Calculated Properties
JChem
Acid pKa
11.249049
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7183712
LogD (pH = 7.4)
3.7183137
Log P
3.7183719
Molar Refractivity
89.7174
Polarizability
33.05034
Polar Surface Area
46.17
Rotatable Bonds
4
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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