Molecule

ID:65584

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClINO₃
Molecular Mass
343.54601
Exact Mass
342.9472189
Charge
0
InChI
InChI=1S/C9H11ClINO3/c1-13-8-6(9(14-2)15-3)7(11)5(10)4-12-8/h4,9H,1-3H3
InChIKey
CPBPIESCUUJZRD-UHFFFAOYSA-N
Canonic Smiles
COC(c1c(OC)ncc(c1I)Cl)OC
Isomeric Smiles
c1(cnc(c(c1I)C(OC)OC)OC)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.8800278
LogD (pH = 7.4)
2.880028
Log P
2.880028
Molar Refractivity
66.1933
Polarizability
26.184244
Polar Surface Area
40.58
Rotatable Bonds
4
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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