Molecule
ID:107731
General Information
Molecular Formula
C₁₆H₁₁NO₂
Molecular Mass
249.26404
Exact Mass
249.0789786
Charge
0
InChI
InChI=1S/C16H11NO2/c18-16(13-6-2-1-3-7-13)19-14-10-4-8-12-9-5-11-17-15(12)14/h1-11H
InChIKey
BHKPHCKISVSDGV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Oc1cccc2c1nccc2
Isomeric Smiles
O=C(Oc1cccc2c1nccc2)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.791805
LogD (pH = 7.4)
3.7923293
Log P
3.792336
Molar Refractivity
71.7822
Polarizability
29.140194
Polar Surface Area
39.19
Rotatable Bonds
3
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
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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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