Molecule

ID:103953

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₃
Molecular Mass
337.41222
Exact Mass
337.1677936
Charge
0
InChI
InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2
InChIKey
HGMITUYOCPPQLE-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)(c1ccccc1)O)OC1CN2CCC1CC2
Isomeric Smiles
OC(C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.05131
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.014377969
LogD (pH = 7.4)
1.7015147
Log P
3.07909
Molar Refractivity
96.2215
Polarizability
37.937756
Polar Surface Area
49.77
Rotatable Bonds
5
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