Molecule

ID:1788

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)
InChIKey
VUTBELPREDJDDH-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(nc1N)C
Isomeric Smiles
Cc1ncc(CO)c(N)n1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.39
LogD (pH = 5.5)
-1.09
Log P
-0.36
Rotatable Bonds
1
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
6.17
Polar Surface Area
72.03
Polarizability
14.19
Molar Refractivity
39.18
LOG S
0.17
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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