Molecule

ID:23738

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₃
Molecular Mass
224.25634
Exact Mass
224.11609238
Charge
0
InChI
InChI=1S/C11H16N2O3/c1-11(2,3)16-10(14)13-8-6-5-7-9(12-8)15-4/h5-7H,1-4H3,(H,12,13,14)
InChIKey
BDYLIANVYQWWNB-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(n1)NC(=O)OC(C)(C)C
Isomeric Smiles
c1c(nc(cc1)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
12.83462
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6977353
LogD (pH = 7.4)
2.6977763
Log P
2.6977782
Molar Refractivity
61.2835
Polarizability
23.078741
Polar Surface Area
60.45
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation