Molecule

ID:68149

General Information
Structure
MolImage
Molecular Formula
C₄H₃N₃O₄
Molecular Mass
157.08432
Exact Mass
157.01235559
Charge
0
InChI
InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
InChIKey
TUARVSWVPPVUGS-UHFFFAOYSA-N
Canonic Smiles
Oc1ncc(c(n1)O)[N+](=O)[O-]
Isomeric Smiles
c1(nc(c(cn1)[N+](=O)[O-])O)O
Calculated Properties
JChem
Acid pKa
9.1522875
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.6557378
LogD (pH = 7.4)
0.648375
Log P
0.6558325
Molar Refractivity
34.2683
Polarizability
11.986007
Polar Surface Area
112.06
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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