Molecule

ID:53122

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO
Molecular Mass
135.16316
Exact Mass
135.06841391
Charge
0
InChI
InChI=1S/C8H9NO/c10-7-1-2-8-6(5-7)3-4-9-8/h3-4,9H,1-2,5H2
InChIKey
CUHBSXKECYLHTF-UHFFFAOYSA-N
Canonic Smiles
O=C1CCc2c(C1)cc[nH]2
Isomeric Smiles
[nH]1ccc2CC(=O)CCc12
Calculated Properties
JChem
Acid pKa
15.752648
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.09026
LogD (pH = 7.4)
1.09026
Log P
1.09026
Molar Refractivity
38.9719
Polarizability
14.738469
Polar Surface Area
32.86
Rotatable Bonds
0
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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