Molecule

ID:44867

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c1-12(2,3)11(16)14-8-5-6-13-9(7-15)10(8)17-4/h5-7H,1-4H3,(H,13,14,16)
InChIKey
QADNQKKULUQQCJ-UHFFFAOYSA-N
Canonic Smiles
COc1c(ccnc1C=O)NC(=O)C(C)(C)C
Isomeric Smiles
c1cnc(c(c1NC(=O)C(C)(C)C)OC)C=O
Calculated Properties
JChem
Acid pKa
11.862445
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9959518
LogD (pH = 7.4)
2.021839
Log P
2.0221944
Molar Refractivity
65.1285
Polarizability
24.28399
Polar Surface Area
68.29
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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