Molecule
ID:76332
General Information
Molecular Formula
C₁₂H₉NO₂
Molecular Mass
199.20536
Exact Mass
199.06332853
Charge
0
InChI
InChI=1S/C12H9NO2/c14-9-10-4-1-2-6-12(10)15-11-5-3-7-13-8-11/h1-9H
InChIKey
BYCSAVFUTDKCFN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1Oc1cccnc1
Isomeric Smiles
O(c1c(cccc1)C=O)c1cccnc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9215014
LogD (pH = 7.4)
1.9677322
Log P
1.9683629
Molar Refractivity
56.7259
Polarizability
21.65089
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
No Data Available
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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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