Molecule

ID:56735

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂Cl₂O₂
Molecular Mass
247.11778
Exact Mass
246.02143498
Charge
0
InChI
InChI=1S/C11H12Cl2O2/c1-7-4-5-8(12)9(6-7)15-11(2,3)10(13)14/h4-6H,1-3H3
InChIKey
NTTPHXAMHADSST-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)C(Oc1cc(C)ccc1Cl)(C)C
Isomeric Smiles
C(Oc1c(ccc(c1)C)Cl)(C(=O)Cl)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9458838
LogD (pH = 7.4)
3.9458838
Log P
3.9458838
Molar Refractivity
61.5175
Polarizability
24.00095
Polar Surface Area
26.3
Rotatable Bonds
3
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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