Molecule

ID:85583

General Information
Structure
Molecular Formula
C₅H₉NO
Molecular Mass
99.13106
Exact Mass
99.06841391
Charge
0
InChI
InChI=1S/C5H9NO/c1-2-7-5-3-4-6/h2-3,5H2,1H3
InChIKey
DCWQZPJHHVLHSV-UHFFFAOYSA-N
Canonic Smiles
CCOCCC#N
Isomeric Smiles
N#CCCOCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.2543023
LogD (pH = 7.4)
0.2543023
Log P
0.2543023
Molar Refractivity
27.5244
Polarizability
10.482579
Polar Surface Area
33.02
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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