Molecule

ID:61452

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃
Molecular Mass
192.17142
Exact Mass
192.05349213
Charge
0
InChI
InChI=1S/C9H8N2O3/c12-9-4-1-6-5-7(11(13)14)2-3-8(6)10-9/h2-3,5H,1,4H2,(H,10,12)
InChIKey
NQMSVHWAVMTBHK-UHFFFAOYSA-N
Canonic Smiles
O=C1CCc2c(N1)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
c12c(NC(=O)CC1)ccc(c2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.854888
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.456603
LogD (pH = 7.4)
1.4566016
Log P
1.456603
Molar Refractivity
50.5064
Polarizability
18.24539
Polar Surface Area
72.24
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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