Molecule

ID:80752

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₂
Molecular Mass
199.20536
Exact Mass
199.06332853
Charge
0
InChI
InChI=1S/C12H9NO2/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKey
VKFXHYRIHRTEIV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cncc(c1)c1ccccc1
Isomeric Smiles
n1cc(cc(c1)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9791248
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.28922495
LogD (pH = 7.4)
-1.231044
Log P
1.6652308
Molar Refractivity
56.2935
Polarizability
22.716469
Polar Surface Area
50.19
Rotatable Bonds
2
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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