Molecule

ID:17572

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-2-16-13-5-3-9(7-11(13)14)12-6-4-10(8-15)17-12/h3-7,15H,2,8,14H2,1H3
InChIKey
YXYWXQFOEXAMRV-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1N)c1ccc(o1)CO
Isomeric Smiles
c1(c2oc(cc2)CO)cc(c(cc1)OCC)N
Calculated Properties
JChem
Acid pKa
13.777365
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1985066
LogD (pH = 7.4)
1.2035155
Log P
1.2035799
Molar Refractivity
66.1907
Polarizability
26.096653
Polar Surface Area
68.62
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