Molecule

ID:62041

General Information
Structure
Molecular Formula
C₁₁H₁₆N₂O₃
Molecular Mass
224.25634
Exact Mass
224.11609238
Charge
0
InChI
InChI=1S/C11H16N2O3/c1-8(10(14)6-11(15)16-3)7-13-9(2)4-5-12-13/h4-5,8H,6-7H2,1-3H3
InChIKey
MHFZYXYTPKXEAP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)C(Cn1nccc1C)C
Isomeric Smiles
n1(nccc1C)CC(C(=O)CC(=O)OC)C
Calculated Properties
JChem
Acid pKa
10.599548
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.459345
LogD (pH = 7.4)
1.459452
Log P
1.2263975
Molar Refractivity
70.1339
Polarizability
22.672209
Polar Surface Area
61.19
Rotatable Bonds
6
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
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References
Bioactivity
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