Molecule

ID:25260

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO
Molecular Mass
125.16834
Exact Mass
125.08406398
Charge
0
InChI
InChI=1S/C7H11NO/c1-7(2,6-9)4-3-5-8/h6H,3-4H2,1-2H3
InChIKey
HKJVKIURQSVEQB-UHFFFAOYSA-N
Canonic Smiles
O=CC(CCC#N)(C)C
Isomeric Smiles
C(C=O)(C)(CCC#N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0444189
LogD (pH = 7.4)
1.0444189
Log P
1.0444189
Molar Refractivity
35.2674
Polarizability
13.540564
Polar Surface Area
40.86
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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