Molecule

ID:69022

General Information
Structure
Molecular Formula
C₆H₆INO
Molecular Mass
235.02241
Exact Mass
234.94941182
Charge
0
InChI
InChI=1S/C6H6INO/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3
InChIKey
JWIBTPMTSDSVQR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(I)ccn1
Isomeric Smiles
c1(cc(ccn1)I)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.121207
LogD (pH = 7.4)
2.1213028
Log P
2.121304
Molar Refractivity
44.0403
Polarizability
17.222208
Polar Surface Area
22.12
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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