Molecule

ID:108504

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO
Molecular Mass
111.14176
Exact Mass
111.06841391
Charge
0
InChI
InChI=1S/C6H9NO/c1-2-5-8-6-3-4-7/h2H,1,3,5-6H2
InChIKey
IXXSWIVBWMKRHZ-UHFFFAOYSA-N
Canonic Smiles
C=CCOCCC#N
Isomeric Smiles
C=CCOCCC#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.6287442
LogD (pH = 7.4)
0.6287442
Log P
0.6287442
Molar Refractivity
31.9385
Polarizability
12.074517
Polar Surface Area
33.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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