Molecule

ID:118572

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-7(9)5-6-11-10(8)12/h2-6H,1H3,(H,11,12)
InChIKey
JTIMZAUBSBUCNK-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1cc[nH]c2=O
Isomeric Smiles
c1(=O)c2c(cc[nH]1)c(OC)ccc2
Calculated Properties
JChem
Acid pKa
12.664747
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1665584
LogD (pH = 7.4)
1.1665564
Log P
1.1665585
Molar Refractivity
49.899
Polarizability
18.464642
Polar Surface Area
38.33
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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