Molecule

ID:76229

General Information
Structure
Molecular Formula
C₁₀H₁₃IO
Molecular Mass
276.11409
Exact Mass
276.00111304
Charge
0
InChI
InChI=1S/C10H13IO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
InChIKey
DTNQNHHVSJPDSG-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1I)C(C)(C)C
Isomeric Smiles
Oc1c(cc(cc1)C(C)(C)C)I
Calculated Properties
JChem
Acid pKa
8.646025
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.143373
LogD (pH = 7.4)
4.119865
Log P
4.143681
Molar Refractivity
60.0673
Polarizability
23.307896
Polar Surface Area
20.23
Rotatable Bonds
1
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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