Molecule
ID:65945
General Information
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c9-5-4-7(10)6-11-8-2-1-3-8/h8H,1-4,6H2
InChIKey
WUXRHFGIHAVJAS-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)COC1CCC1
Isomeric Smiles
O(CC(=O)CC#N)C1CCC1
Calculated Properties
JChem
Acid pKa
10.43491
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7924637
LogD (pH = 7.4)
0.7920686
Log P
0.7924688
Molar Refractivity
39.7838
Polarizability
15.379294
Polar Surface Area
50.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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