Molecule

ID:92454

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO
Molecular Mass
111.14176
Exact Mass
111.06841391
Charge
0
InChI
InChI=1S/C6H9NO/c7-4-3-6(5-8)1-2-6/h8H,1-3,5H2
InChIKey
WYOMLUMUVAPMKE-UHFFFAOYSA-N
Canonic Smiles
OCC1(CC1)CC#N
Isomeric Smiles
OCC1(CC#N)CC1
Calculated Properties
JChem
Acid pKa
15.076156
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.17772318
LogD (pH = 7.4)
-0.17772318
Log P
-0.17772318
Molar Refractivity
29.8471
Polarizability
11.528167
Polar Surface Area
44.02
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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