Molecule

ID:32433

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)13-8-5-9(15-4)7-12-6-8/h5-7H,1-4H3,(H,13,14)
InChIKey
FUSHCJZMKFNATD-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
12.193085
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4986181
LogD (pH = 7.4)
1.5087258
Log P
1.5088633
Molar Refractivity
60.6565
Polarizability
23.073206
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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