Molecule

ID:43493

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c12-6-8-1-3-9(4-2-8)10-5-11-7-13-10/h1-5,7,12H,6H2
InChIKey
KUGBYBXRZICBQU-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)c1cnco1
Isomeric Smiles
n1coc(c1)c1ccc(cc1)CO
Calculated Properties
JChem
Acid pKa
14.910346
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7150078
LogD (pH = 7.4)
0.7150138
Log P
0.7150139
Molar Refractivity
48.597
Polarizability
19.718761
Polar Surface Area
46.26
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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