Molecule

ID:18478

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₄
Molecular Mass
182.13354
Exact Mass
182.03275668
Charge
0
InChI
InChI=1S/C7H6N2O4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,8H2,(H,10,11)
InChIKey
JJPIVRWTAGQTPQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1N)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1c(c(ccc1)[N+](=O)[O-])N)O
Calculated Properties
JChem
Acid pKa
4.019664
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.5512731
LogD (pH = 7.4)
-1.1057959
Log P
2.041887
Molar Refractivity
44.3351
Polarizability
15.831684
Polar Surface Area
106.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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