Molecule

ID:85744

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O
Molecular Mass
110.11394
Exact Mass
110.04801282
Charge
0
InChI
InChI=1S/C5H6N2O/c1-4-6-2-5(3-8)7-4/h2-3H,1H3,(H,6,7)
InChIKey
ZWULFIBGPXWGFG-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(c[nH]1)C=O
Isomeric Smiles
n1c([nH]cc1C=O)C
Calculated Properties
JChem
Acid pKa
10.389087
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.86780196
LogD (pH = 7.4)
-0.40326563
Log P
-0.389656
Molar Refractivity
29.915
Polarizability
10.833328
Polar Surface Area
45.75
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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