Molecule

ID:40249

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c12-7-9-6-10(11-13-9)8-4-2-1-3-5-8/h1-6,12H,7H2
InChIKey
CITYOBPAADIHAD-UHFFFAOYSA-N
Canonic Smiles
OCc1onc(c1)c1ccccc1
Isomeric Smiles
n1c(cc(o1)CO)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.311472
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.523518
LogD (pH = 7.4)
1.5235177
Log P
1.5235182
Molar Refractivity
48.9576
Polarizability
19.721445
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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