Molecule

ID:70056

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO
Molecular Mass
135.16316
Exact Mass
135.06841391
Charge
0
InChI
InChI=1S/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3
InChIKey
ILRVKOYYFFNXDB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cc1ccncc1
Isomeric Smiles
CC(=O)Cc1ccncc1
Calculated Properties
JChem
Acid pKa
14.810635
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.60916007
LogD (pH = 7.4)
0.72125494
Log P
0.7229472
Molar Refractivity
38.7598
Polarizability
15.02086
Polar Surface Area
29.96
Rotatable Bonds
2
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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