Molecule

ID:43599

General Information
Structure
Molecular Formula
C₆H₅ClINO₂
Molecular Mass
285.46687
Exact Mass
284.90535409
Charge
0
InChI
InChI=1S/C6H5ClINO2/c7-6-5(11)4(8)1-3(2-10)9-6/h1,10-11H,2H2
InChIKey
QZHXIGDVIINLKX-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(I)c(c(n1)Cl)O
Isomeric Smiles
c1(c(c(cc(n1)CO)I)O)Cl
Calculated Properties
JChem
Acid pKa
6.169034
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4372327
LogD (pH = 7.4)
0.41377255
Log P
1.5192965
Molar Refractivity
51.4043
Polarizability
19.971447
Polar Surface Area
53.35
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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