Molecule
ID:75627
General Information
Molecular Formula
C₅H₆N₂O
Molecular Mass
110.11394
Exact Mass
110.04801282
Charge
0
InChI
InChI=1S/C5H6N2O/c6-5(8)4-2-1-3-7-4/h1-3,7H,(H2,6,8)
InChIKey
RLOQBKJCOAXOLR-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc[nH]1
Isomeric Smiles
[nH]1c(ccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
13.830639
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.17622867
LogD (pH = 7.4)
-0.17622879
Log P
-0.17622866
Molar Refractivity
29.7727
Polarizability
10.895702
Polar Surface Area
58.88
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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