Molecule

ID:25466

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClNO₂
Molecular Mass
311.76226
Exact Mass
311.07130637
Charge
0
InChI
InChI=1S/C18H14ClNO2/c1-10-3-5-13(11(2)7-10)17-9-15(18(21)22)14-8-12(19)4-6-16(14)20-17/h3-9H,1-2H3,(H,21,22)
InChIKey
VZYWORQSTPNLBY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)c1nc2ccc(cc2c(c1)C(=O)O)Cl
Isomeric Smiles
c1(nc2c(c(c1)C(=O)O)cc(cc2)Cl)c1c(cc(cc1)C)C
Calculated Properties
JChem
Acid pKa
3.5567844
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5145602
LogD (pH = 7.4)
2.0945196
Log P
5.4524465
Molar Refractivity
86.8869
Polarizability
35.64043
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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