Molecule

ID:31447

General Information
Structure
MolImage
Molecular Formula
C₃H₅N₃O₄
Molecular Mass
147.0895
Exact Mass
147.02800566
Charge
0
InChI
InChI=1S/C3H3N3O3.H2O/c7-2(8)1-4-3(9)6-5-1;/h(H,7,8)(H2,4,5,6,9);1H2
InChIKey
QFUXPAMLNKWLPP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c(=O)[nH]1.O
Isomeric Smiles
c1([nH]c(=O)[nH]n1)C(=O)O.O
Calculated Properties
JChem
Acid pKa
2.2328193
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.6782997
LogD (pH = 7.4)
-4.1210766
Log P
-0.60026425
Molar Refractivity
24.9605
Polarizability
9.484855
Polar Surface Area
90.79
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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