Molecule

ID:129138

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h1,8-9H,5-7,14H2,2-3H3
InChIKey
KNIWBMMJSJHUJB-UHFFFAOYSA-N
Canonic Smiles
NCCc1cc(OC)c(c(c1)OC)OCC#C
Isomeric Smiles
COc1cc(cc(OC)c1OCC#C)CCN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.865971
LogD (pH = 7.4)
-1.1443918
Log P
1.1427447
Molar Refractivity
66.2562
Polarizability
25.60016
Polar Surface Area
53.71
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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