Molecule

ID:125242

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO
Molecular Mass
111.14176
Exact Mass
111.06841391
Charge
0
InChI
InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3
InChIKey
DQBQWWSFRPLIAX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C1=NCCC1
Isomeric Smiles
CC(=O)C1=NCCC1
Calculated Properties
JChem
LogD (pH = 7.4)
0.86
LogD (pH = 5.5)
0.86
Log P
0.86
Rotatable Bonds
1
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
0.77
Polar Surface Area
29.43
Polarizability
12.01
Molar Refractivity
31.39
LOG S
-0.22
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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