Molecule

ID:10790

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₂
Molecular Mass
199.20536
Exact Mass
199.06332853
Charge
0
InChI
InChI=1S/C12H9NO2/c14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11/h1-8H,(H,14,15)
InChIKey
PXASTGBSGPFLFJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)c1cccnc1
Isomeric Smiles
C(=O)(c1cc(ccc1)c1cnccc1)O
Calculated Properties
JChem
Acid pKa
3.9073753
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6038765
LogD (pH = 7.4)
-1.0294183
Log P
1.2300192
Molar Refractivity
56.2935
Polarizability
22.712791
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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