Molecule

ID:22135

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₅
Molecular Mass
252.22338
Exact Mass
252.07462149
Charge
0
InChI
InChI=1S/C11H12N2O5/c14-11(15)9-7-8(13(16)17)1-2-10(9)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H,14,15)
InChIKey
MRCONLVSTRNJQT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1N1CCOCC1)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1)N1CCOCC1)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.074889
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.02262814
LogD (pH = 7.4)
-1.6541977
Log P
1.4603564
Molar Refractivity
64.142
Polarizability
23.143703
Polar Surface Area
95.59
Rotatable Bonds
3
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