Molecule

ID:85239

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClNO₂
Molecular Mass
247.677
Exact Mass
247.04000625
Charge
0
InChI
InChI=1S/C13H10ClNO2/c1-9-2-4-10(5-3-9)12(14)7-6-11(8-15)13(16)17/h2-7H,1H3,(H,16,17)
InChIKey
WRLBQYHACWHRRM-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C\C=C(\c1ccc(cc1)C)/Cl)/C(=O)O
Isomeric Smiles
N#C/C(=C\C=C(\c1ccc(cc1)C)/Cl)/C(=O)O
Calculated Properties
JChem
Acid pKa
3.4494371
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1024168
LogD (pH = 7.4)
-0.24723396
Log P
3.1426451
Molar Refractivity
68.1895
Polarizability
24.925508
Polar Surface Area
61.09
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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