Molecule

ID:70868

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂
Molecular Mass
167.20502
Exact Mass
167.09462866
Charge
0
InChI
InChI=1S/C9H13NO2/c1-6-4-10-8(5-11)7(2)9(6)12-3/h4,11H,5H2,1-3H3
InChIKey
PSEPRWKZZJWRCB-UHFFFAOYSA-N
Canonic Smiles
COc1c(C)cnc(c1C)CO
Isomeric Smiles
c1(c(c(c(cn1)C)OC)C)CO
Calculated Properties
JChem
Acid pKa
14.197833
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.30658498
LogD (pH = 7.4)
0.7558878
Log P
0.93886703
Molar Refractivity
46.7404
Polarizability
17.936619
Polar Surface Area
42.35
Rotatable Bonds
2
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