Molecule

ID:3725

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O
Molecular Mass
125.12858
Exact Mass
125.05891186
Charge
0
InChI
InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3
InChIKey
KOLPWZCZXAMXKS-UHFFFAOYSA-N
Canonic Smiles
Cn1c(N)ccnc1=O
Isomeric Smiles
O=c1nccc(N)n1C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.92
LogD (pH = 5.5)
-0.92
Log P
-0.92
Rotatable Bonds
0
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
0.67
Polar Surface Area
58.69
Polarizability
11.83
Molar Refractivity
42.91
LOG S
-0.40
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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