Molecule

ID:82245

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClNO₂
Molecular Mass
261.70358
Exact Mass
261.05565631
Charge
0
InChI
InChI=1S/C14H12ClNO2/c1-9-14(18-10(2)16-9)13(17)8-5-11-3-6-12(15)7-4-11/h3-8H,1-2H3
InChIKey
ZZARPQOVHAJVCF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)/C=C/C(=O)c1oc(nc1C)C
Isomeric Smiles
n1c(oc(c1C)C(=O)/C=C/c1ccc(cc1)Cl)C
Calculated Properties
JChem
Acid pKa
15.067373
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6106963
LogD (pH = 7.4)
2.6106973
Log P
2.6106975
Molar Refractivity
71.3009
Polarizability
26.722834
Polar Surface Area
43.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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