Molecule

ID:130755

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
InChIKey
MXJWRABVEGLYDG-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)CC(=O)NO
Isomeric Smiles
CCCCOc1ccc(cc1)CC(=O)NO
Calculated Properties
JChem
LogD (pH = 7.4)
1.95
LogD (pH = 5.5)
1.97
Log P
1.97
Rotatable Bonds
6
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.86
Polar Surface Area
58.56
Polarizability
24.38
Molar Refractivity
61.29
LOG S
-2.24
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation