Molecule

ID:57198

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-5(9)6-7-3-4-8(6)2/h3-4H,1-2H3
InChIKey
IZVOHCMELOUFRA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1nccn1C
Isomeric Smiles
n1(c(ncc1)C(=O)C)C
Calculated Properties
JChem
Acid pKa
15.403265
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.0042800107
LogD (pH = 7.4)
0.01341306
Log P
0.013644265
Molar Refractivity
33.7895
Polarizability
12.664382
Polar Surface Area
34.89
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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