Molecule

ID:76129

General Information
Structure
Molecular Formula
C₁₂H₉NO
Molecular Mass
183.20596
Exact Mass
183.06841391
Charge
0
InChI
InChI=1S/C12H9NO/c14-9-10-3-1-4-11(7-10)12-5-2-6-13-8-12/h1-9H
InChIKey
UJPFNRWGFPAZMO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)c1cccnc1
Isomeric Smiles
n1cc(ccc1)c1cccc(c1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.056221
LogD (pH = 7.4)
2.1144917
Log P
2.1153011
Molar Refractivity
55.6213
Polarizability
22.3402
Polar Surface Area
29.96
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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