Molecule

ID:83041

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClNO₃
Molecular Mass
277.70298
Exact Mass
277.05057093
Charge
0
InChI
InChI=1S/C14H12ClNO3/c1-2-19-14(18)10(9-16)7-8-12(15)11-5-3-4-6-13(11)17/h3-8,17H,2H2,1H3
InChIKey
DCBKONDTYWVZMA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C/C=C(/c1ccccc1O)\Cl)/C#N
Isomeric Smiles
N#C/C(=C\C=C(\c1c(cccc1)O)/Cl)/C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.006608
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0603518
LogD (pH = 7.4)
2.9663801
Log P
3.0616937
Molar Refractivity
74.6469
Polarizability
27.719257
Polar Surface Area
70.32
Rotatable Bonds
5
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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