Molecule

ID:3409

General Information
Structure
MolImage
Molecular Formula
C₈H₂N₄O₆
Molecular Mass
250.12468
Exact Mass
249.9974338
Charge
0
InChI
InChI=1S/C8H2N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H
InChIKey
YEUPBRRGMWBCEB-UHFFFAOYSA-N
Canonic Smiles
O=C1N=c2cc([N+](=O)[O-])c(cc2=NC1=O)[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1cc2=NC(=O)C(=O)N=c2cc1[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
-0.7163035
LogD (pH = 7.4)
-0.7163035
Log P
-0.7163035
Molar Refractivity
55.6134
Polarizability
19.411873
Polar Surface Area
150.5
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.69
LOG S
-4.42
Solubility (Water)
9.59e-03 g/l
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
References
Bioactivity
Navigation