Molecule

ID:16706

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-2-8-4-6(5-9)3-7-8/h3-5H,2H2,1H3
InChIKey
UMSDESWKSPAALM-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(cn1)C=O
Isomeric Smiles
n1n(cc(c1)C=O)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.47039536
LogD (pH = 7.4)
0.47041592
Log P
0.47041616
Molar Refractivity
46.294
Polarizability
12.654715
Polar Surface Area
34.89
Rotatable Bonds
2
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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