Molecule

ID:6178

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₆
Molecular Mass
240.16962
Exact Mass
240.03823599
Charge
0
InChI
InChI=1S/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)
InChIKey
JIDRTCHFBHJIDG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c(O)cc(cc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
C(=O)(O)c1cc(O)c(NC(=O)C)c([N+](=O)[O-])c1
Calculated Properties
JChem
Acid pKa
3.609294
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.3839077
LogD (pH = 7.4)
-3.0021887
Log P
0.504958
Molar Refractivity
57.4828
Polarizability
20.301353
Polar Surface Area
132.45
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.41
LOG S
-2.58
Solubility (Water)
6.33e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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