Molecule

ID:88567

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO
Molecular Mass
159.18456
Exact Mass
159.06841391
Charge
0
InChI
InChI=1S/C10H9NO/c1-8-3-2-4-9(7-8)10(12)5-6-11/h2-4,7H,5H2,1H3
InChIKey
IVLKDYOTZMFMLO-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cccc(c1)C
Isomeric Smiles
N#CCC(=O)c1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
13.0789385
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.994492
LogD (pH = 7.4)
1.9944911
Log P
1.994492
Molar Refractivity
46.8254
Polarizability
17.507708
Polar Surface Area
40.86
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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