Molecule

ID:79013

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O
Molecular Mass
124.14052
Exact Mass
124.06366289
Charge
0
InChI
InChI=1S/C6H8N2O/c1-2-5-8-6(9)3-4-7/h2H,1,3,5H2,(H,8,9)
InChIKey
MWBQAPDDXDMDKB-UHFFFAOYSA-N
Canonic Smiles
C=CCNC(=O)CC#N
Isomeric Smiles
N#CCC(=O)NCC=C
Calculated Properties
JChem
Acid pKa
8.458953
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.12565811
LogD (pH = 7.4)
-0.16121164
Log P
-0.12518513
Molar Refractivity
33.8487
Polarizability
12.609199
Polar Surface Area
52.89
Rotatable Bonds
3
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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