Molecule

ID:13524

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O
Molecular Mass
125.12858
Exact Mass
125.05891186
Charge
0
InChI
InChI=1S/C5H7N3O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3,(H2,6,7,8)
InChIKey
VELRBZDRGTVGGT-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)ncn1
Isomeric Smiles
c1c(ncnc1OC)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.12502187
LogD (pH = 7.4)
0.25019303
Log P
0.2520533
Molar Refractivity
34.5129
Polarizability
12.230149
Polar Surface Area
61.03
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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