Molecule

ID:40723

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-15(2)9-11(13(17)18-3)14-12(16)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,16)/b11-9-
InChIKey
FVLTUIYGIXNEOM-LUAWRHEFSA-N
Canonic Smiles
COC(=O)/C(=C/N(C)C)/NC(=O)c1ccccc1
Isomeric Smiles
C(=C\N(C)C)(\NC(=O)c1ccccc1)/C(=O)OC
Calculated Properties
JChem
Acid pKa
13.107146
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7508804
LogD (pH = 7.4)
1.0127827
Log P
1.017392
Molar Refractivity
69.5042
Polarizability
25.884184
Polar Surface Area
58.64
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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