Molecule

ID:12906

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₃
Molecular Mass
298.33642
Exact Mass
298.13174245
Charge
0
InChI
InChI=1S/C17H18N2O3/c1-2-21-14-5-6-16-12(9-14)8-13(17(20)19-16)10-18-11-15-4-3-7-22-15/h3-9,18H,2,10-11H2,1H3,(H,19,20)
InChIKey
GUPDIFDRBZSUAL-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1ccco1
Isomeric Smiles
c1cc2c(cc1OCC)cc(c(=O)[nH]2)CNCc1ccco1
Calculated Properties
JChem
Acid pKa
14.067249
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.35455057
LogD (pH = 7.4)
1.8208444
Log P
2.0214767
Molar Refractivity
86.0584
Polarizability
32.174248
Polar Surface Area
63.5
Rotatable Bonds
6
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