Molecule

ID:39732

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₃
Molecular Mass
215.20476
Exact Mass
215.05824315
Charge
0
InChI
InChI=1S/C12H9NO3/c14-11(8-4-2-1-3-5-8)9-6-10(12(15)16)13-7-9/h1-7,13H,(H,15,16)
InChIKey
ZAOGOXQEINPQGB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c[nH]c(c1)C(=O)O)c1ccccc1
Isomeric Smiles
c1(cc([nH]c1)C(=O)O)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.5932047
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.1881564
LogD (pH = 7.4)
-1.2552907
Log P
2.090067
Molar Refractivity
58.526
Polarizability
22.030575
Polar Surface Area
70.16
Rotatable Bonds
3
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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