Molecule

ID:94089

General Information
Structure
MolImage
Molecular Formula
C₁₈H₆Cl₂F₃₂O₄S
Molecular Mass
997.1577424
Exact Mass
995.88528807
Charge
0
InChI
InChI=1S/C18H6Cl2F32O4S/c19-17(49,50)15(45,46)13(41,42)11(37,38)9(33,34)7(29,30)5(25,26)3(21,22)1-55-57(53,54)56-2-4(23,24)6(27,28)8(31,32)10(35,36)12(39,40)14(43,44)16(47,48)18(20,51)52/h53-54H,1-2H2
InChIKey
KWOJTBYUDRLVOK-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(COS(OCC(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)O)F
Isomeric Smiles
S(O)(OCC(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)(F)F)(F)F)(F)F)O
Calculated Properties
JChem
Acid pKa
16.3144
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
11.876963
LogD (pH = 7.4)
11.876963
Log P
11.876963
Molar Refractivity
110.9006
Polarizability
44.794994
Polar Surface Area
58.92
Rotatable Bonds
20
Lipinski's Rule of Five
false
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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