Molecule

ID:36800

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c7-4-3-6(9)8-5-1-2-5/h5H,1-3H2,(H,8,9)
InChIKey
RDHCFMIWCSJGJM-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NC1CC1
Isomeric Smiles
C(C#N)C(=O)NC1CC1
Calculated Properties
JChem
Acid pKa
8.449705
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.3913522
LogD (pH = 7.4)
-0.427532
Log P
-0.39087042
Molar Refractivity
31.8972
Polarizability
12.14499
Polar Surface Area
52.89
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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