Molecule

ID:71072

General Information
Structure
Molecular Formula
C₈H₆N₂O₄
Molecular Mass
194.14424
Exact Mass
194.03275668
Charge
0
InChI
InChI=1S/C8H6N2O4/c11-7-4-14-6-3-1-2-5(10(12)13)8(6)9-7/h1-3H,4H2,(H,9,11)
InChIKey
MJMKRYIJNBIITM-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c(N1)c(ccc2)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2NC(=O)COc2ccc1)[O-]
Calculated Properties
JChem
Acid pKa
9.876181
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6945808
LogD (pH = 7.4)
0.69322205
Log P
0.69459814
Molar Refractivity
47.1456
Polarizability
17.17217
Polar Surface Area
81.47
Rotatable Bonds
1
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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