Molecule

ID:37023

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O
Molecular Mass
198.2206
Exact Mass
198.07931295
Charge
0
InChI
InChI=1S/C12H10N2O/c15-9-11-8-13-14-12(11)7-6-10-4-2-1-3-5-10/h1-9H,(H,13,14)/b7-6+
InChIKey
KUFBNMYIOSTKQE-VOTSOKGWSA-N
Canonic Smiles
O=Cc1c[nH]nc1/C=C/c1ccccc1
Isomeric Smiles
[nH]1cc(c(n1)/C=C/c1ccccc1)C=O
Calculated Properties
JChem
Acid pKa
12.735394
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5633795
LogD (pH = 7.4)
2.5634315
Log P
2.5634344
Molar Refractivity
61.3371
Polarizability
22.222929
Polar Surface Area
45.75
Rotatable Bonds
3
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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