Molecule

ID:58601

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O₂
Molecular Mass
127.1014
Exact Mass
127.03817642
Charge
0
InChI
InChI=1S/C4H5N3O2/c5-2-1-6-7-3(2)4(8)9/h1H,5H2,(H,6,7)(H,8,9)
InChIKey
SHRRRNSPESGSCM-UHFFFAOYSA-N
Canonic Smiles
Nc1cn[nH]c1C(=O)O
Isomeric Smiles
c1(c(cn[nH]1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.780899
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.5788618
LogD (pH = 7.4)
-3.1291828
Log P
0.14193709
Molar Refractivity
31.33
Polarizability
10.777997
Polar Surface Area
92.0
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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