Molecule

ID:72109

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O
Molecular Mass
234.68154
Exact Mass
234.05599066
Charge
0
InChI
InChI=1S/C12H11ClN2O/c1-8(13)12(16)15-10-6-9-4-2-3-5-11(9)14-7-10/h2-8H,1H3,(H,15,16)
InChIKey
AOZIQRTWMQQNOF-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1cnc2c(c1)cccc2
Isomeric Smiles
C(=O)(Nc1cc2c(nc1)cccc2)C(Cl)C
Calculated Properties
JChem
Acid pKa
12.208402
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.469226
LogD (pH = 7.4)
2.4746428
Log P
2.4747188
Molar Refractivity
64.0894
Polarizability
25.47851
Polar Surface Area
41.99
Rotatable Bonds
2
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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