Molecule
ID:69728
General Information
Molecular Formula
C₇H₇IO
Molecular Mass
234.03435
Exact Mass
233.95416284
Charge
0
InChI
InChI=1S/C7H7IO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
InChIKey
IYKHMSCHNOEGSE-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)C)I
Isomeric Smiles
c1(cc(c(cc1)I)C)O
Calculated Properties
JChem
Acid pKa
9.2339735
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1119666
LogD (pH = 7.4)
3.1057642
Log P
3.1120465
Molar Refractivity
46.4426
Polarizability
17.878119
Polar Surface Area
20.23
Rotatable Bonds
0
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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