Molecule

ID:54571

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClINO₂
Molecular Mass
299.49345
Exact Mass
298.92100415
Charge
0
InChI
InChI=1S/C7H7ClINO2/c1-11-6-5(9)4(8)3-10-7(6)12-2/h3H,1-2H3
InChIKey
HGMCZYDZUSTGCK-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ncc(c1I)Cl
Isomeric Smiles
c1(cnc(c(c1I)OC)OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5676768
LogD (pH = 7.4)
2.5676775
Log P
2.5676775
Molar Refractivity
55.3083
Polarizability
21.825583
Polar Surface Area
31.35
Rotatable Bonds
2
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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