Molecule

ID:15121

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-16-12-8-11(14-5-3-4-6-14)13(17-2)7-10(12)9-15/h7-9H,3-6H2,1-2H3
InChIKey
PVYKEKQDQZMXCB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N2CCCC2)c(cc1C=O)OC
Isomeric Smiles
c1(cc(c(cc1OC)C=O)OC)N1CCCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.884193
LogD (pH = 7.4)
1.8842462
Log P
1.884247
Molar Refractivity
67.538
Polarizability
25.043158
Polar Surface Area
38.77
Rotatable Bonds
4
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
暂无数据
点击上传数据
References
Bioactivity
Navigation