Molecule

ID:16526

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO
Molecular Mass
141.2108
Exact Mass
141.11536411
Charge
0
InChI
InChI=1S/C8H15NO/c1-3-5-8(10,7-9)6-4-2/h3-4,10H,1-2,5-7,9H2
InChIKey
WZMOMSZBBJYAOE-UHFFFAOYSA-N
Canonic Smiles
C=CCC(CC=C)(CN)O
Isomeric Smiles
C(CC=C)(CC=C)(CN)O
Calculated Properties
JChem
Acid pKa
14.297528
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.2912924
LogD (pH = 7.4)
-1.4539894
Log P
0.707797
Molar Refractivity
43.6063
Polarizability
17.141953
Polar Surface Area
46.25
Rotatable Bonds
5
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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