Molecule

ID:2709

General Information
Structure
Molecular Formula
C₆H₅IO
Molecular Mass
220.00777
Exact Mass
219.93851278
Charge
0
InChI
InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey
VSMDINRNYYEDRN-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)I
Isomeric Smiles
Oc1ccc(I)cc1
Calculated Properties
JChem
Acid pKa
9.099911
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5985165
LogD (pH = 7.4)
2.5900943
Log P
2.598625
Molar Refractivity
41.4014
Polarizability
16.148533
Polar Surface Area
20.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.92
LOG S
-2.35
Solubility (Water)
9.77e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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