Molecule
ID:73380
General Information
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c13-9-6-2-1-3-7(12(14)15)8(6)10-4-5-11-9/h1-3,10H,4-5H2,(H,11,13)
InChIKey
ZSLHWCFNYIEQJJ-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCNc2c1cccc2[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(ccc1)C(=O)NCCN2)[O-]
Calculated Properties
JChem
Acid pKa
12.012548
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9387993
LogD (pH = 7.4)
0.9387895
Log P
0.93879956
Molar Refractivity
54.5784
Polarizability
19.225145
Polar Surface Area
84.27
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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