Molecule

ID:44682

General Information
Structure
Molecular Formula
C₉H₉Cl₃O₃S
Molecular Mass
303.58996
Exact Mass
301.93379819
Charge
0
InChI
InChI=1S/C9H9Cl3O3S/c1-2-3-16(13,14)15-9-7(11)4-6(10)5-8(9)12/h4-5H,2-3H2,1H3
InChIKey
XKXZHTAZHUFVDY-UHFFFAOYSA-N
Canonic Smiles
CCCS(=O)(=O)Oc1c(Cl)cc(cc1Cl)Cl
Isomeric Smiles
S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)CCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9191992
LogD (pH = 7.4)
3.9191992
Log P
3.9191992
Molar Refractivity
64.6022
Polarizability
26.577133
Polar Surface Area
43.37
Rotatable Bonds
4
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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