Molecule
ID:58818
General Information
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c1-8(12)7-13-10-5-3-2-4-9(10)6-11/h2-5H,7H2,1H3
InChIKey
GOFWLYXRIRQRBK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1OCC(=O)C
Isomeric Smiles
N#Cc1c(OCC(=O)C)cccc1
Calculated Properties
JChem
Acid pKa
18.276022
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4792795
LogD (pH = 7.4)
1.4792795
Log P
1.4792795
Molar Refractivity
47.8785
Polarizability
18.435446
Polar Surface Area
50.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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