Molecule

ID:104021

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)
InChIKey
OMYMRCXOJJZYKE-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(CCNC(=O)C)c[nH]c2cc1O
Isomeric Smiles
COc1cc2c([nH]cc2CCNC(=O)C)cc1O
Calculated Properties
JChem
LogD (pH = 7.4)
0.84
LogD (pH = 5.5)
0.84
Log P
0.84
Rotatable Bonds
4
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.29
Polar Surface Area
74.35
Polarizability
26.58
Molar Refractivity
68.26
LOG S
-1.95
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