Molecule

ID:6323

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₃
Molecular Mass
314.37888
Exact Mass
314.16304257
Charge
0
InChI
InChI=1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3
InChIKey
IWZDYGHUSXWPPM-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(c1)CCCCCOc1ccc(cc1)C1=NCCO1
Isomeric Smiles
o1nc(C)cc1CCCCCOc1ccc(cc1)C1=NCCO1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2443824
LogD (pH = 7.4)
3.2574775
Log P
3.257647
Molar Refractivity
89.0358
Polarizability
33.674313
Polar Surface Area
56.85
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.93
LOG S
-4.06
Solubility (Water)
2.73e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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