Molecule

ID:67937

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀ClIN₂O₂S
Molecular Mass
432.66387
Exact Mass
431.91962425
Charge
0
InChI
InChI=1S/C14H10ClIN2O2S/c1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18/h2-8H,1H3
InChIKey
XCUCPOPYQXVOJN-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)n1cc(c2c1nccc2Cl)I
Isomeric Smiles
n1(cc(c2c(ccnc12)Cl)I)S(=O)(=O)c1ccc(C)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.197582
LogD (pH = 7.4)
4.197582
Log P
4.197582
Molar Refractivity
91.169
Polarizability
36.536823
Polar Surface Area
51.96
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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