Molecule

ID:60196

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₄
Molecular Mass
182.13354
Exact Mass
182.03275668
Charge
0
InChI
InChI=1S/C7H6N2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,8H2,(H,10,11)
InChIKey
ZNVHAQRPXAQKRU-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc(c1)C(=O)O)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(cc1C(=O)O)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.170228
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.6054939
LogD (pH = 7.4)
-2.3119254
Log P
0.741887
Molar Refractivity
44.3351
Polarizability
15.828813
Polar Surface Area
106.46
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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