Molecule

ID:84756

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClNO₂
Molecular Mass
247.677
Exact Mass
247.04000625
Charge
0
InChI
InChI=1S/C13H10ClNO2/c14-9-4-5-12(15)11(7-9)13(17)8-2-1-3-10(16)6-8/h1-7,16H,15H2
InChIKey
QNYBTFDZVVAFOA-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)C(=O)c1cc(Cl)ccc1N
Isomeric Smiles
O=C(c1cc(ccc1N)Cl)c1cccc(c1)O
Calculated Properties
JChem
Acid pKa
8.869717
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5538862
LogD (pH = 7.4)
3.5397644
Log P
3.5541523
Molar Refractivity
68.1196
Polarizability
25.578478
Polar Surface Area
63.32
Rotatable Bonds
2
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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