Molecule

ID:39895

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₄
Molecular Mass
196.16012
Exact Mass
196.04840675
Charge
0
InChI
InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3
InChIKey
HNTLUEZVPLRQEV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)[N+](=O)[O-])N
Isomeric Smiles
c1(c(ccc(c1)C(=O)OC)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.174031
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.737781
LogD (pH = 7.4)
1.7377809
Log P
1.737781
Molar Refractivity
49.1042
Polarizability
17.874123
Polar Surface Area
95.46
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