Molecule

ID:36030

General Information
Structure
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c1-6-9(5-12)8-4-7(13)2-3-10(8)11-6/h2-5,11,13H,1H3
InChIKey
VZXIOENIXSKBHV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)[nH]c2c1cc(O)cc2
Isomeric Smiles
c1(ccc2[nH]c(c(c2c1)C=O)C)O
Calculated Properties
JChem
Acid pKa
9.113901
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6804012
LogD (pH = 7.4)
1.6722463
Log P
1.6805061
Molar Refractivity
50.8591
Polarizability
19.801369
Polar Surface Area
53.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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