Molecule

ID:79728

General Information
Structure
Molecular Formula
C₁₂H₁₃ClN₂O₃
Molecular Mass
268.69622
Exact Mass
268.06146997
Charge
0
InChI
InChI=1S/C12H13ClN2O3/c1-2-18-12(17)11(10(16)8-13)15-14-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
InChIKey
XOVAVCRVUDBWFB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=N/Nc1ccccc1)/C(=O)CCl
Isomeric Smiles
N(=C(\C(=O)OCC)/C(=O)CCl)/Nc1ccccc1
Calculated Properties
JChem
Acid pKa
9.701468
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7433105
LogD (pH = 7.4)
3.7412128
Log P
3.7433374
Molar Refractivity
69.3443
Polarizability
25.969625
Polar Surface Area
67.76
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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