Molecule

ID:121321

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c1-8(2)13-12(16)14-10-7-5-4-6-9(10)11(15)17-3/h4-8H,1-3H3,(H2,13,14,16)
InChIKey
MZBHWUSZUUSAKL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1NC(=O)NC(C)C
Isomeric Smiles
c1(c(NC(=O)NC(C)C)cccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.917669
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5279465
LogD (pH = 7.4)
2.527934
Log P
2.5279467
Molar Refractivity
65.6871
Polarizability
24.468376
Polar Surface Area
67.43
Rotatable Bonds
4
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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