Molecule

ID:89717

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO
Molecular Mass
147.17386
Exact Mass
147.06841391
Charge
0
InChI
InChI=1S/C9H9NO/c1-4-8-5-7(2)9(11-3)10-6-8/h1,5-6H,2-3H3
InChIKey
CFCJMAFXIGZJNP-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1C)C#C
Isomeric Smiles
n1c(c(cc(c1)C#C)C)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.856259
LogD (pH = 7.4)
1.8566118
Log P
1.8566164
Molar Refractivity
40.8913
Polarizability
16.29116
Polar Surface Area
22.12
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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