Molecule

ID:1451

General Information
Structure
Molecular Formula
C₇H₅N₃O₆
Molecular Mass
227.1311
Exact Mass
227.0178349
Charge
0
InChI
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
InChIKey
SPSSULHKWOKEEL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C
Isomeric Smiles
c1(C)c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
2.31
LogD (pH = 5.5)
2.31
Log P
2.31
Rotatable Bonds
3
H Donor
0
H Acceptors
6
Lipinski's Rule of Five
true
Polar Surface Area
129.42
Polarizability
18.05
Molar Refractivity
50.06
LOG S
-3.89
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation