Molecule

ID:15210

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O
Molecular Mass
200.23648
Exact Mass
200.09496301
Charge
0
InChI
InChI=1S/C12H12N2O/c1-9-6-11(8-15)10(2)14(9)12-4-3-5-13-7-12/h3-8H,1-2H3
InChIKey
PELMABXCQSKCNO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)c1cccnc1)C
Isomeric Smiles
n1(c2cccnc2)c(c(cc1C)C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6425011
LogD (pH = 7.4)
1.8256109
Log P
1.828717
Molar Refractivity
70.5369
Polarizability
22.845821
Polar Surface Area
34.89
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
No Data Available
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Molecule Details
References
Bioactivity
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