Molecule
ID:57186
General Information
Molecular Formula
C₁₁H₁₂ClNO
Molecular Mass
209.67208
Exact Mass
209.06074169
Charge
0
InChI
InChI=1S/C11H12ClNO/c12-9-1-3-10(4-2-9)13-7-5-11(14)6-8-13/h1-4H,5-8H2
InChIKey
SUPUBCWGOUYLIG-UHFFFAOYSA-N
Canonic Smiles
O=C1CCN(CC1)c1ccc(cc1)Cl
Isomeric Smiles
c1cc(ccc1N1CCC(=O)CC1)Cl
Calculated Properties
JChem
Acid pKa
18.353958
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.663705
LogD (pH = 7.4)
2.6682396
Log P
2.6682978
Molar Refractivity
57.7668
Polarizability
21.875322
Polar Surface Area
20.31
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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