Molecule

ID:39704

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₅
Molecular Mass
216.19128
Exact Mass
216.07462149
Charge
0
InChI
InChI=1S/C8H12N2O5/c1-2-13-8(12)5-6(9)15-10-7(5)14-4-3-11/h11H,2-4,9H2,1H3
InChIKey
OSFQPGHNHVDYKE-UHFFFAOYSA-N
Canonic Smiles
OCCOc1noc(c1C(=O)OCC)N
Isomeric Smiles
c1(c(onc1OCCO)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.664333
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.3551252
LogD (pH = 7.4)
0.35512322
Log P
0.35512543
Molar Refractivity
51.2966
Polarizability
18.94605
Polar Surface Area
107.81
Rotatable Bonds
6
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