Molecule

ID:76397

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₅
Molecular Mass
267.27778
Exact Mass
267.11067265
Charge
0
InChI
InChI=1S/C11H15NO.C2H2O4/c1-13-11-4-2-9(3-5-11)10-6-7-12-8-10;3-1(4)2(5)6/h2-5,10,12H,6-8H2,1H3;(H,3,4)(H,5,6)
InChIKey
ASQXSBPARXFOEH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COc1ccc(cc1)C1CNCC1
Isomeric Smiles
O=C(C(=O)O)O.N1CC(c2ccc(cc2)OC)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.6854928
LogD (pH = 7.4)
-1.5238734
Log P
1.5540246
Molar Refractivity
53.2642
Polarizability
20.942574
Polar Surface Area
21.26
Rotatable Bonds
3
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
暂无数据
点击上传数据
References
Bioactivity
Navigation