Molecule

ID:71838

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀N₂O
Molecular Mass
126.1564
Exact Mass
126.07931295
Charge
0
InChI
InChI=1S/C6H10N2O/c1-2-8-6(5-9)3-4-7-8/h3-4,9H,2,5H2,1H3
InChIKey
XGSHTTWILBTVCJ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccnn1CC
Isomeric Smiles
n1(nccc1CO)CC
Calculated Properties
JChem
Acid pKa
14.472141
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.089523874
LogD (pH = 7.4)
-0.08943597
Log P
-0.08943482
Molar Refractivity
46.4034
Polarizability
13.205041
Polar Surface Area
38.05
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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