Molecule

ID:76777

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅ClN₂O₂
Molecular Mass
278.7341
Exact Mass
278.08220541
Charge
0
InChI
InChI=1S/C14H15ClN2O2/c1-3-13(19-4-2)12(9-16)14(18)17-11-7-5-10(15)6-8-11/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKey
NEOMIAGFNLOSFJ-UHFFFAOYSA-N
Canonic Smiles
CC/C(=C(\C(=O)Nc1ccc(cc1)Cl)/C#N)/OCC
Isomeric Smiles
N(c1ccc(cc1)Cl)C(=O)/C(=C(/OCC)\CC)/C#N
Calculated Properties
JChem
Acid pKa
12.768078
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.857237
LogD (pH = 7.4)
2.8572354
Log P
2.857237
Molar Refractivity
77.2477
Polarizability
28.433077
Polar Surface Area
62.12
Rotatable Bonds
5
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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