Molecule

ID:64530

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO
Molecular Mass
137.17904
Exact Mass
137.08406398
Charge
0
InChI
InChI=1S/C8H11NO/c1-6-3-8(5-10)4-7(2)9-6/h3-4,10H,5H2,1-2H3
InChIKey
DLDGHMPQNVTNRC-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(C)nc(c1)C
Isomeric Smiles
n1c(cc(cc1C)CO)C
Calculated Properties
JChem
Acid pKa
14.907982
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.6902674
LogD (pH = 7.4)
0.20665035
Log P
0.25096396
Molar Refractivity
39.9
Polarizability
15.411676
Polar Surface Area
33.12
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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