Molecule

ID:36958

General Information
Structure
Molecular Formula
C₄H₃N₃O₄
Molecular Mass
157.08432
Exact Mass
157.01235559
Charge
0
InChI
InChI=1S/C4H3N3O4/c8-4(9)2-3(7(10)11)6-1-5-2/h1H,(H,5,6)(H,8,9)
InChIKey
IQADWEQLYZUURU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1[nH]cnc1C(=O)O
Isomeric Smiles
[nH]1c(c(nc1)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.3489869
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.0875313
LogD (pH = 7.4)
-2.6361816
Log P
-0.07251578
Molar Refractivity
31.4708
Polarizability
11.755321
Polar Surface Area
109.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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