Molecule

ID:84153

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₆
Molecular Mass
267.23472
Exact Mass
267.07428714
Charge
0
InChI
InChI=1S/C12H13NO6/c1-18-6-7-19-11-4-2-9(3-5-12(14)15)8-10(11)13(16)17/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKey
CLUHKBFRXSEJSB-UHFFFAOYSA-N
Canonic Smiles
COCCOc1ccc(cc1[N+](=O)[O-])/C=C/C(=O)O
Isomeric Smiles
[N+](=O)(c1cc(ccc1OCCOC)/C=C/C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.222025
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.38515443
LogD (pH = 7.4)
-1.5700634
Log P
1.8714237
Molar Refractivity
67.8913
Polarizability
25.078756
Polar Surface Area
101.58
Rotatable Bonds
7
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