Molecule

ID:23747

General Information
Structure
Molecular Formula
C₆H₆INO
Molecular Mass
235.02241
Exact Mass
234.94941182
Charge
0
InChI
InChI=1S/C6H6INO/c7-6-1-5(4-9)2-8-3-6/h1-3,9H,4H2
InChIKey
MAESWHLLEUUMGK-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(I)cnc1
Isomeric Smiles
c1(cncc(c1)CO)I
Calculated Properties
JChem
Acid pKa
14.598525
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.91563624
LogD (pH = 7.4)
0.91714877
Log P
0.9171681
Molar Refractivity
44.0795
Polarizability
17.169756
Polar Surface Area
33.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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