Molecule

ID:57063

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClNO₂
Molecular Mass
311.76226
Exact Mass
311.07130637
Charge
0
InChI
InChI=1S/C18H14ClNO2/c1-2-11-6-5-8-12-14(18(21)22)10-16(20-17(11)12)13-7-3-4-9-15(13)19/h3-10H,2H2,1H3,(H,21,22)
InChIKey
JKMJWCSGNKOGDD-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc2c1nc(cc2C(=O)O)c1ccccc1Cl
Isomeric Smiles
c1cc(c2c(c1)c(cc(n2)c1ccccc1Cl)C(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.5771108
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4649177
LogD (pH = 7.4)
2.0322733
Log P
5.3835936
Molar Refractivity
86.4467
Polarizability
35.735634
Polar Surface Area
50.19
Rotatable Bonds
3
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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