Molecule

ID:719

General Information
Structure
Loading...
Molecular Formula
C₁₈H₂₃NO₃
Molecular Mass
301.38012
Exact Mass
301.1677936
Charge
0
InChI
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
InChIKey
JRWZLRBJNMZMFE-UHFFFAOYSA-N
Canonic Smiles
CC(CCc1ccc(cc1)O)NCCc1ccc(c(c1)O)O
Isomeric Smiles
Oc1cc(CCNC(CCc2ccc(O)cc2)C)ccc1O
Calculated Properties
JChem
LogD (pH = 7.4)
1.13
LogD (pH = 5.5)
0.56
Log P
2.65
Rotatable Bonds
7
H Donor
4
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.35
Polar Surface Area
72.72
Polarizability
34.44
Molar Refractivity
88.39
LOG S
-2.15
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...