Molecule

ID:12812

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)
InChIKey
RGYCCBLTSWHXIS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cncn1C(c1ccccc1)C
Isomeric Smiles
c1(n(cnc1)C(c1ccccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
0.83669716
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9638587
LogD (pH = 7.4)
0.42381042
Log P
0.9775658
Molar Refractivity
60.0746
Polarizability
22.676937
Polar Surface Area
55.12
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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