Molecule
ID:122254
General Information
Molecular Formula
C₅H₇N₃O₃
Molecular Mass
157.12738
Exact Mass
157.0487411
Charge
0
InChI
InChI=1S/C5H7N3O3/c1-4-2-5(8(10)11)6-7(4)3-9/h2,9H,3H2,1H3
InChIKey
TUOHZCIAVPSMBB-UHFFFAOYSA-N
Canonic Smiles
OCn1nc(cc1C)[N+](=O)[O-]
Isomeric Smiles
c1(nn(c(c1)C)CO)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.10499
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.55510783
LogD (pH = 7.4)
0.555107
Log P
0.55510783
Molar Refractivity
48.8511
Polarizability
13.436041
Polar Surface Area
83.87
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
No Data Available
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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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