Molecule

ID:15849

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O
Molecular Mass
110.11394
Exact Mass
110.04801282
Charge
0
InChI
InChI=1S/C5H6N2O/c1-4-2-5(3-8)7-6-4/h2-3H,1H3,(H,6,7)
InChIKey
CZAZDIRRZHGKBI-UHFFFAOYSA-N
Canonic Smiles
Cc1cc([nH]n1)C=O
Isomeric Smiles
c1c(n[nH]c1C=O)C
Calculated Properties
JChem
Acid pKa
10.839463
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8640261
LogD (pH = 7.4)
0.8638825
Log P
0.86403656
Molar Refractivity
31.0939
Polarizability
10.830171
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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