Molecule

ID:17575

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O
Molecular Mass
200.23648
Exact Mass
200.09496301
Charge
0
InChI
InChI=1S/C12H12N2O/c1-10-12(9-15)7-13-14(10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3
InChIKey
RXFUVCOXOVBENJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnn(c1C)Cc1ccccc1
Isomeric Smiles
n1(Cc2ccccc2)c(c(cn1)C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.03758
LogD (pH = 7.4)
2.0376418
Log P
2.0376427
Molar Refractivity
71.3077
Polarizability
22.151972
Polar Surface Area
34.89
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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