Molecule

ID:1866

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O₆
Molecular Mass
200.10576
Exact Mass
200.00693586
Charge
0
InChI
InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
InChIKey
VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])O
Isomeric Smiles
Oc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.3849277
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.16443656
LogD (pH = 7.4)
-0.6262856
Log P
1.2460835
Molar Refractivity
44.6692
Polarizability
15.65291
Polar Surface Area
132.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.71
LOG S
-2.52
Solubility (Water)
6.05e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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