Molecule

ID:64397

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₄
Molecular Mass
170.12284
Exact Mass
170.03275668
Charge
0
InChI
InChI=1S/C6H6N2O4/c1-12-5-2-6(9)7-3-4(5)8(10)11/h2-3H,1H3,(H,7,9)
InChIKey
BBXOGUKAXIFZAE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(O)ncc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(nc1)O)OC)[O-]
Calculated Properties
JChem
Acid pKa
8.907928
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.82861
LogD (pH = 7.4)
0.8156991
Log P
0.8287785
Molar Refractivity
39.9834
Polarizability
14.60859
Polar Surface Area
88.17
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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