Molecule
ID:77580
General Information
Molecular Formula
C₅H₅N₃O₄
Molecular Mass
171.1109
Exact Mass
171.02800566
Charge
0
InChI
InChI=1S/C5H5N3O4/c6-7-5(9)3-1-2-4(12-3)8(10)11/h1-2H,6H2,(H,7,9)
InChIKey
HRYYAHKXNSUDFH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(o1)C(=O)NN
Isomeric Smiles
o1c(ccc1C(=O)NN)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.024002
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.38347468
LogD (pH = 7.4)
-0.38316432
Log P
-0.38306773
Molar Refractivity
38.5894
Polarizability
13.649454
Polar Surface Area
114.08
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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