Molecule

ID:23710

General Information
Structure
Molecular Formula
C₆H₃ClINO₂
Molecular Mass
283.45099
Exact Mass
282.88970402
Charge
0
InChI
InChI=1S/C6H3ClINO2/c7-5-4(6(10)11)3(8)1-2-9-5/h1-2H,(H,10,11)
InChIKey
XOMBFOCJXYZRSI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(I)ccnc1Cl
Isomeric Smiles
c1cnc(c(c1I)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.5184693
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.19237898
LogD (pH = 7.4)
-1.2034746
Log P
2.1663227
Molar Refractivity
50.3859
Polarizability
19.28922
Polar Surface Area
50.19
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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