Molecule

ID:110876

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO
Molecular Mass
171.19526
Exact Mass
171.06841391
Charge
0
InChI
InChI=1S/C11H9NO/c13-12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8,13H
InChIKey
VJSUSMMBIMGSHW-UHFFFAOYSA-N
Canonic Smiles
O/N=C/c1ccc2c(c1)cccc2
Isomeric Smiles
O/N=C/c1ccc2ccccc2c1
Calculated Properties
JChem
Acid pKa
8.846771
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.682606
LogD (pH = 7.4)
2.6694143
Log P
2.6847048
Molar Refractivity
52.9139
Polarizability
21.155653
Polar Surface Area
32.59
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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