Molecule

ID:87445

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O
Molecular Mass
174.1992
Exact Mass
174.07931295
Charge
0
InChI
InChI=1S/C10H10N2O/c1-7(13)9-5-3-4-8-6-11-12(2)10(8)9/h3-6H,1-2H3
InChIKey
XGYYSLYITFEONB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccc2c1n(C)nc2
Isomeric Smiles
n1cc2c(c(ccc2)C(=O)C)n1C
Calculated Properties
JChem
Acid pKa
15.662747
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.97762704
LogD (pH = 7.4)
0.9776312
Log P
0.9776313
Molar Refractivity
61.6919
Polarizability
20.154276
Polar Surface Area
34.89
Rotatable Bonds
1
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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