Molecule

ID:45272

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O
Molecular Mass
112.12982
Exact Mass
112.06366289
Charge
0
InChI
InChI=1S/C5H8N2O/c1-4-2-5(3-8)7-6-4/h2,8H,3H2,1H3,(H,6,7)
InChIKey
SYDSMFCVIJNHEN-UHFFFAOYSA-N
Canonic Smiles
Cc1cc([nH]n1)CO
Isomeric Smiles
n1[nH]c(cc1C)CO
Calculated Properties
JChem
Acid pKa
14.113702
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.43961844
LogD (pH = 7.4)
-0.43856224
Log P
-0.43854865
Molar Refractivity
31.0303
Polarizability
11.373016
Polar Surface Area
48.91
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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