Molecule

ID:41287

General Information
Structure
Molecular Formula
C₁₂H₁₇ClN₂O₂
Molecular Mass
256.72858
Exact Mass
256.09785547
Charge
0
InChI
InChI=1S/C12H16N2O2.ClH/c1-3-16-12(15)8-11(13)14-10-6-4-9(2)5-7-10;/h4-8,14H,3,13H2,1-2H3;1H/b11-8+;
InChIKey
LWTZKYGCSJZNDE-YGCVIUNWSA-N
Canonic Smiles
CCOC(=O)/C=C(/Nc1ccc(cc1)C)\N.Cl
Isomeric Smiles
C(=C(\N)/Nc1ccc(cc1)C)\C(=O)OCC.Cl
Calculated Properties
JChem
Acid pKa
18.021
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2179809
LogD (pH = 7.4)
2.2665386
Log P
2.267194
Molar Refractivity
74.7545
Polarizability
24.094118
Polar Surface Area
64.35
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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