Molecule

ID:22575

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-5-3-6(4-9)7-8(5)2/h3-4H,1-2H3
InChIKey
XSGNECLIVOTMQJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nn(c(c1)C)C
Isomeric Smiles
n1(nc(cc1C)C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.98770636
LogD (pH = 7.4)
0.98771256
Log P
0.9877126
Molar Refractivity
46.3099
Polarizability
12.583017
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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