Molecule

ID:79006

General Information
Structure
Molecular Formula
C₇H₆N₂O₄
Molecular Mass
182.13354
Exact Mass
182.03275668
Charge
0
InChI
InChI=1S/C7H6N2O4/c10-7-2-1-6(9(12)13)3-5(7)4-8-11/h1-4,10-11H
InChIKey
DVBKBUGAIYQNOE-UHFFFAOYSA-N
Canonic Smiles
O/N=C/c1cc(ccc1O)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)/C=N/O)O)[O-]
Calculated Properties
JChem
Acid pKa
5.7545967
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.1398431
LogD (pH = 7.4)
-0.40597472
Log P
1.3316468
Molar Refractivity
45.7693
Polarizability
16.181833
Polar Surface Area
98.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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