Molecule

ID:51479

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₅
Molecular Mass
198.13294
Exact Mass
198.0276713
Charge
0
InChI
InChI=1S/C7H6N2O5/c1-14-7(11)5-2-4(9(12)13)3-8-6(5)10/h2-3H,1H3,(H,8,10)
InChIKey
DLMMETCUQGSGOK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cnc1O)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(nc1)O)C(=O)OC)[O-]
Calculated Properties
JChem
Acid pKa
9.32046
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6398623
LogD (pH = 7.4)
1.6348375
Log P
1.6399268
Molar Refractivity
45.5455
Polarizability
16.58751
Polar Surface Area
105.24
Rotatable Bonds
3
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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