Molecule

ID:57070

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClNO₂
Molecular Mass
311.76226
Exact Mass
311.07130637
Charge
0
InChI
InChI=1S/C18H14ClNO2/c1-10-7-8-12-14(18(21)22)9-16(20-17(12)11(10)2)13-5-3-4-6-15(13)19/h3-9H,1-2H3,(H,21,22)
InChIKey
XKUOCWCBTJIBES-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1ccc(c2C)C)c1ccccc1Cl
Isomeric Smiles
c1c(c(c2c(c1)c(cc(n2)c1ccccc1Cl)C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.582318
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5367937
LogD (pH = 7.4)
2.1021917
Log P
5.4524465
Molar Refractivity
86.8869
Polarizability
35.65463
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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