Molecule

ID:125468

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c1-12-9-2-7-4-10-11(14-6-13-10)5-8(7)3-9/h4-5,9,12H,2-3,6H2,1H3
InChIKey
KNZKMFXEUONVMF-UHFFFAOYSA-N
Canonic Smiles
CNC1Cc2c(C1)cc1c(c2)OCO1
Isomeric Smiles
C1c2cc3OCOc3cc2CC1NC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6728696
LogD (pH = 7.4)
-0.9288754
Log P
1.543145
Molar Refractivity
52.8077
Polarizability
20.795778
Polar Surface Area
30.49
Rotatable Bonds
1
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