Molecule

ID:3027

General Information
Structure
MolImage
Molecular Formula
C₇H₇IO
Molecular Mass
234.03435
Exact Mass
233.95416284
Charge
0
InChI
InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
InChIKey
QGCCNWSXJHGUNL-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)I
Isomeric Smiles
OCc1cccc(I)c1
Calculated Properties
JChem
Acid pKa
14.933492
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1348405
LogD (pH = 7.4)
2.1348405
Log P
2.1348405
Molar Refractivity
46.2364
Polarizability
17.953405
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.95
LOG S
-2.85
Solubility (Water)
3.29e-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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