Molecule

ID:64583

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O
Molecular Mass
125.12858
Exact Mass
125.05891186
Charge
0
InChI
InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)
InChIKey
DHYLZDVDOQLEAQ-UHFFFAOYSA-N
Canonic Smiles
COc1nc(N)ccn1
Isomeric Smiles
n1c(nccc1N)OC
Calculated Properties
JChem
LogD (pH = 7.4)
0.34
LogD (pH = 5.5)
0.33
Log P
0.34
Rotatable Bonds
1
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.72
Polar Surface Area
61.03
Polarizability
12.07
Molar Refractivity
34.15
LOG S
-1.17
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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