Molecule

ID:77792

General Information
Structure
Molecular Formula
C₇H₆N₂O₅
Molecular Mass
198.13294
Exact Mass
198.0276713
Charge
0
InChI
InChI=1S/C7H6N2O5/c1-3-5(9(13)14)2-4(7(11)12)6(10)8-3/h2H,1H3,(H,8,10)(H,11,12)
InChIKey
NUVZYXLETRLZFB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C(=O)O)c(=O)[nH]c1C
Isomeric Smiles
[nH]1c(=O)c(cc(c1C)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
3.2985115
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.7694643
LogD (pH = 7.4)
-4.0262256
Log P
-0.5850233
Molar Refractivity
46.1573
Polarizability
16.332802
Polar Surface Area
112.22
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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