Molecule

ID:3918

General Information
Structure
Molecular Formula
C₅H₇N₃O
Molecular Mass
125.12858
Exact Mass
125.05891186
Charge
0
InChI
InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)
InChIKey
HWPZZUQOWRWFDB-UHFFFAOYSA-N
Canonic Smiles
Cn1ccc(nc1=O)N
Isomeric Smiles
Cn1ccc(N)nc1=O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.01
LogD (pH = 5.5)
-1.02
Log P
-1.01
Rotatable Bonds
0
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.36
Polar Surface Area
58.69
Polarizability
12.02
Molar Refractivity
32.85
LOG S
-0.40
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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