Molecule
ID:90783
General Information
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c13-7-8-1-3-9(4-2-8)10-5-11-12-6-10/h1-7H,(H,11,12)
InChIKey
ULWUAGMJLPHDGD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1c[nH]nc1
Isomeric Smiles
n1cc(c[nH]1)c1ccc(cc1)C=O
Calculated Properties
JChem
Acid pKa
14.507417
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.637075
LogD (pH = 7.4)
1.6371565
Log P
1.6371576
Molar Refractivity
51.4656
Polarizability
20.000732
Polar Surface Area
45.75
Rotatable Bonds
2
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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