Molecule

ID:86286

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO
Molecular Mass
137.17904
Exact Mass
137.08406398
Charge
0
InChI
InChI=1S/C8H11NO/c1-5-4-6(2)9-8(5)7(3)10/h4,9H,1-3H3
InChIKey
KSZNMNSPWOIFPE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1[nH]c(cc1C)C
Isomeric Smiles
[nH]1c(c(cc1C)C)C(=O)C
Calculated Properties
JChem
Acid pKa
15.329076
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.2437613
LogD (pH = 7.4)
1.2437613
Log P
1.2437613
Molar Refractivity
41.288
Polarizability
15.299934
Polar Surface Area
32.86
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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