Molecule

ID:41607

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₃
Molecular Mass
272.72798
Exact Mass
272.09277009
Charge
0
InChI
InChI=1S/C12H16N2O3.ClH/c1-3-17-12(15)8-11(13)14-9-4-6-10(16-2)7-5-9;/h4-8,14H,3,13H2,1-2H3;1H/b11-8+;
InChIKey
SYAALGQYOKATCZ-YGCVIUNWSA-N
Canonic Smiles
CCOC(=O)/C=C(/Nc1ccc(cc1)OC)\N.Cl
Isomeric Smiles
C(=C(\N)/Nc1ccc(cc1)OC)\C(=O)OCC.Cl
Calculated Properties
JChem
Acid pKa
18.583815
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5459863
LogD (pH = 7.4)
1.5954331
Log P
1.5961014
Molar Refractivity
76.1765
Polarizability
24.859661
Polar Surface Area
73.58
Rotatable Bonds
6
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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