Molecule

ID:36004

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClNO₂
Molecular Mass
285.72498
Exact Mass
285.05565631
Charge
0
InChI
InChI=1S/C16H12ClNO2/c1-20-16(19)15-14(10-6-8-11(17)9-7-10)12-4-2-3-5-13(12)18-15/h2-9,18H,1H3
InChIKey
YWDGXKATXQOICS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]c2c(c1c1ccc(cc1)Cl)cccc2
Isomeric Smiles
c1ccc2[nH]c(c(c2c1)c1ccc(cc1)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.378364
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.2467556
LogD (pH = 7.4)
4.246716
Log P
4.246756
Molar Refractivity
78.9883
Polarizability
32.809544
Polar Surface Area
42.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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