Molecule
ID:85350
General Information
Molecular Formula
C₁₃H₁₅ClO
Molecular Mass
222.7106
Exact Mass
222.08114278
Charge
0
InChI
InChI=1S/C13H15ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3
InChIKey
LXJZYHPGRKBVGF-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)/C=C/c1ccc(cc1)Cl
Isomeric Smiles
O=C(/C=C/c1ccc(cc1)Cl)C(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.8692927
LogD (pH = 7.4)
4.8692927
Log P
4.8692927
Molar Refractivity
65.1182
Polarizability
24.983145
Polar Surface Area
17.07
Rotatable Bonds
3
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
No Data Available
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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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