Molecule

ID:36994

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O
Molecular Mass
186.2099
Exact Mass
186.07931295
Charge
0
InChI
InChI=1S/C11H10N2O/c1-8-3-2-4-9(5-8)11-10(7-14)6-12-13-11/h2-7H,1H3,(H,12,13)
InChIKey
DMYBJXNQJAEREE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]nc1c1cccc(c1)C
Isomeric Smiles
[nH]1cc(c(n1)c1cccc(c1)C)C=O
Calculated Properties
JChem
Acid pKa
9.221676
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0704665
LogD (pH = 7.4)
2.0642405
Log P
2.07058
Molar Refractivity
56.3843
Polarizability
21.768578
Polar Surface Area
45.75
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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