Molecule

ID:50239

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-8(2)4-6(3-7)5-9/h4-5H,1-2H3/b6-4-
InChIKey
RRUXUDNMISMLAO-XQRVVYSFSA-N
Canonic Smiles
O=C/C(=C\N(C)C)/C#N
Isomeric Smiles
C(=C\N(C)C)(/C#N)\C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.22615531
LogD (pH = 7.4)
-0.22578017
Log P
-0.22577539
Molar Refractivity
35.1241
Polarizability
12.609199
Polar Surface Area
44.1
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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