Molecule

ID:37534

General Information
Structure
Molecular Formula
C₁₂H₁₁ClN₂O
Molecular Mass
234.68154
Exact Mass
234.05599066
Charge
0
InChI
InChI=1S/C12H11ClN2O/c1-8-12(7-16)9(2)15(14-8)11-5-3-10(13)4-6-11/h3-7H,1-2H3
InChIKey
PXADITRBANJNSZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)nn(c1C)c1ccc(cc1)Cl
Isomeric Smiles
c1(c(c(nn1c1ccc(cc1)Cl)C)C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7062516
LogD (pH = 7.4)
2.7065392
Log P
2.7065427
Molar Refractivity
65.5497
Polarizability
24.682297
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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