Molecule

ID:25525

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClNO₂
Molecular Mass
311.76226
Exact Mass
311.07130637
Charge
0
InChI
InChI=1S/C18H14ClNO2/c1-10-3-5-12(6-4-10)16-9-14(18(21)22)13-7-8-15(19)11(2)17(13)20-16/h3-9H,1-2H3,(H,21,22)
InChIKey
LCVAYHJAFDRMRW-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.5803952
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5365393
LogD (pH = 7.4)
2.102096
Log P
5.4524465
Molar Refractivity
86.8869
Polarizability
35.645275
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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