Molecule

ID:60626

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO
Molecular Mass
125.16834
Exact Mass
125.08406398
Charge
0
InChI
InChI=1S/C7H11NO/c8-5-7(6-9)3-1-2-4-7/h9H,1-4,6H2
InChIKey
XIONVAIUILQBNZ-UHFFFAOYSA-N
Canonic Smiles
OCC1(CCCC1)C#N
Isomeric Smiles
C1CCC(C1)(CO)C#N
Calculated Properties
JChem
Acid pKa
14.4321785
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.77877986
LogD (pH = 7.4)
0.7787798
Log P
0.77877986
Molar Refractivity
34.4999
Polarizability
13.362658
Polar Surface Area
44.02
Rotatable Bonds
1
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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