Molecule

ID:65137

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(8)7-6-3-4/h2-3H,1H3,(H,7,8)
InChIKey
MMDFKVYPOQFQHP-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)[nH]nc1
Isomeric Smiles
c1(=O)[nH]ncc(c1)C
Calculated Properties
JChem
Acid pKa
10.768235
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.1574251
LogD (pH = 7.4)
-0.157587
Log P
-0.15742223
Molar Refractivity
30.318
Polarizability
10.928121
Polar Surface Area
41.46
Rotatable Bonds
0
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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