Molecule

ID:44612

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃
Molecular Mass
192.17142
Exact Mass
192.05349213
Charge
0
InChI
InChI=1S/C9H8N2O3/c1-2-8-10-9-6(11(12)13)4-3-5-7(9)14-8/h3-5H,2H2,1H3
InChIKey
RXERROAGDLLQDA-UHFFFAOYSA-N
Canonic Smiles
CCc1oc2c(n1)c(ccc2)[N+](=O)[O-]
Isomeric Smiles
c1cc(c2c(c1)oc(n2)CC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.08345
LogD (pH = 7.4)
2.08345
Log P
2.08345
Molar Refractivity
49.1154
Polarizability
19.319471
Polar Surface Area
71.85
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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