Molecule

ID:34289

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₄
Molecular Mass
182.13354
Exact Mass
182.03275668
Charge
0
InChI
InChI=1S/C7H6N2O4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,8H2,(H,10,11)
InChIKey
SAJYSJVBNGUWJK-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1(cc(c(cc1)C(=O)O)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
3.056901
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.6920953
LogD (pH = 7.4)
-2.7288606
Log P
0.741887
Molar Refractivity
45.3393
Polarizability
15.831839
Polar Surface Area
109.14
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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