Molecule

ID:76580

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O
Molecular Mass
234.68154
Exact Mass
234.05599066
Charge
0
InChI
InChI=1S/C12H11ClN2O/c1-8-3-5-10(6-4-8)15-12(13)11(7-16)9(2)14-15/h3-7H,1-2H3
InChIKey
KQWYKJSWCFJJFS-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)nn(c1Cl)c1ccc(cc1)C
Isomeric Smiles
n1c(c(c(n1c1ccc(cc1)C)Cl)C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7353756
LogD (pH = 7.4)
2.735413
Log P
2.7354136
Molar Refractivity
65.4423
Polarizability
24.747063
Polar Surface Area
34.89
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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