Molecule

ID:79904

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClO₂
Molecular Mass
226.6993
Exact Mass
226.0760574
Charge
0
InChI
InChI=1S/C12H15ClO2/c1-12(2,3)7-11(15)9-6-8(13)4-5-10(9)14/h4-6,14H,7H2,1-3H3
InChIKey
VILSZYMNLYDQBB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(Cl)ccc1O)CC(C)(C)C
Isomeric Smiles
O=C(c1cc(ccc1O)Cl)CC(C)(C)C
Calculated Properties
JChem
Acid pKa
9.589865
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2135086
LogD (pH = 7.4)
4.2107687
Log P
4.2135434
Molar Refractivity
61.4981
Polarizability
23.898449
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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