Molecule

ID:30128

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O
Molecular Mass
125.12858
Exact Mass
125.05891186
Charge
0
InChI
InChI=1S/C5H7N3O/c1-3-2-4(6)5(9)8-7-3/h2H,1H3,(H2,6,7)(H,8,9)
InChIKey
CHXJEGAWOLOLIO-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(N)c(=O)[nH]n1
Isomeric Smiles
c1(=O)[nH]nc(cc1N)C
Calculated Properties
JChem
Acid pKa
10.503894
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1877261
LogD (pH = 7.4)
-1.1813049
Log P
-1.1809028
Molar Refractivity
34.0623
Polarizability
12.08672
Polar Surface Area
67.48
Rotatable Bonds
0
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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