Molecule

ID:86678

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₇
Molecular Mass
228.11586
Exact Mass
228.00185048
Charge
0
InChI
InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)
InChIKey
LWFUFLREGJMOIZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])O
Isomeric Smiles
Oc1c(cc(cc1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-3.49
LogD (pH = 5.5)
-2.49
Log P
1.86
Rotatable Bonds
3
H Donor
2
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
1.57
Polar Surface Area
143.81
Polarizability
17.67
Molar Refractivity
47.94
LOG S
-2.57
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
References
Bioactivity
Navigation