Molecule
ID:119976
General Information
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c1-3-18-13(16)12-10(7-15)9-6-8(17-2)4-5-11(9)14-12/h4-6,14-15H,3,7H2,1-2H3
InChIKey
MDMRFHSCSTWUMQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1CO)cc(cc2)OC
Isomeric Smiles
c1(c(c2c([nH]1)ccc(c2)OC)CO)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.034467
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4272717
LogD (pH = 7.4)
1.4271845
Log P
1.4272728
Molar Refractivity
67.075
Polarizability
26.775333
Polar Surface Area
71.55
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...