Molecule
ID:119797
General Information
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H9NO3/c12-10(13)6-14-9-3-1-2-8-7(9)4-5-11-8/h1-5,11H,6H2,(H,12,13)
InChIKey
HCNCTVIMQFJVJH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cccc2c1cc[nH]2
Isomeric Smiles
c12c([nH]cc2)cccc1OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9475532
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.16757603
LogD (pH = 7.4)
-1.7960554
Log P
1.3923198
Molar Refractivity
49.6923
Polarizability
20.398407
Polar Surface Area
62.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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