Molecule
ID:114693
General Information
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H,10H2
InChIKey
MBBFNMNVDPOREX-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c(=O)cco2
Isomeric Smiles
c12c(=O)ccoc1ccc(c2)N
Calculated Properties
JChem
Acid pKa
15.525945
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.83339256
LogD (pH = 7.4)
0.8404637
Log P
0.8405546
Molar Refractivity
45.9885
Polarizability
16.751383
Polar Surface Area
52.32
Rotatable Bonds
0
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
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Related Proteins
No Data Available
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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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