Molecule

ID:121856

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₂
Molecular Mass
195.25818
Exact Mass
195.12592879
Charge
0
InChI
InChI=1S/C11H17NO2/c1-12-7-6-9-4-5-10(13-2)11(8-9)14-3/h4-5,8,12H,6-7H2,1-3H3
InChIKey
HNJWKRMESUMDQE-UHFFFAOYSA-N
Canonic Smiles
CNCCc1ccc(c(c1)OC)OC
Isomeric Smiles
c1(c(ccc(c1)CCNC)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7171509
LogD (pH = 7.4)
-1.062478
Log P
1.5049133
Molar Refractivity
56.9874
Polarizability
22.337032
Polar Surface Area
30.49
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