Molecule
ID:42414
General Information
Molecular Formula
C₉H₁₁N₃O₃
Molecular Mass
209.20194
Exact Mass
209.08004123
Charge
0
InChI
InChI=1S/C9H11N3O3/c13-12(14)8-2-1-3-10-9(8)11-4-6-15-7-5-11/h1-3H,4-7H2
InChIKey
QMINJWUSSJFQBR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccnc1N1CCOCC1
Isomeric Smiles
c1cnc(c(c1)[N+](=O)[O-])N1CCOCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.1790566
LogD (pH = 7.4)
1.1795522
Log P
1.1795585
Molar Refractivity
55.0424
Polarizability
19.854685
Polar Surface Area
71.18
Rotatable Bonds
2
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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