Molecule

ID:44079

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c12-6-8-5-7-3-1-2-4-9(7)11-10(8)13/h1-5,12H,6H2,(H,11,13)
InChIKey
VHJYMYGHHCHEDA-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2ccccc2[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cccc2)CO
Calculated Properties
JChem
Acid pKa
13.427057
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.71192163
LogD (pH = 7.4)
0.7119213
Log P
0.7119217
Molar Refractivity
51.411
Polarizability
18.610537
Polar Surface Area
49.33
Rotatable Bonds
1
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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