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C38H20O8Cl4F2S6 | Cheminformatics
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2-[4-[(2Z)-2-[[(1Z)-2-[4-(carboxymethoxy)-2,3-dichlorophenyl]-1-[5-(4-fluorophenyl)dithiol-3-ylidene]-2-oxoethyl]disulfanyl]-2-[5-(4-fluorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichlorophenoxy]acetic acid

Molecular Formula : C38H20O8Cl4F2S6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
2-[4-[(2Z)-2-[[(1Z)-2-[4-(carboxymethoxy)-2,3-dichlorophenyl]-1-[5-(4-fluorophenyl)dithiol-3-ylidene]-2-oxoethyl]disulfanyl]-2-[5-(4-fluorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichlorophenoxy]acetic acid is not a drug-like molecule.

MolName : 2-[4-[(2Z)-2-[[(1Z)-2-[4-(carboxymethoxy)-2,3-dichlorophenyl]-1-[5-(4-fluorophenyl)dithiol-3-ylidene]-2-oxoethyl]disulfanyl]-2-[5-(4-fluorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichlorophenoxy]acetic acid

MolecularFormula : C38H20O8Cl4F2S6

Smiles : OC(COc(ccc(C(/C(/SS/C(/C(c(c(Cl)c1Cl)ccc1OCC(O)=O)=O)=C1\SSC(c(cc2)ccc2F)=C1)=C1/SSC(c(cc2)ccc2F)=C1)=O)c1Cl)c1Cl)=O

InChI : InChI=1S/C38H20Cl4F2O8S6/c39-31-21(9-11-23(33(31)41)51-15-29(45)46)35(49)37(27-13-25(53-55-27)17-1-5-19(43)6-2-17)57-58-38(28-14-26(54-56-28)18-3-7-20(44)8-4-18)36(50)22-10-12-24(34(42)32(22)40)52-16-30(47)48/h1-14H,15-16H2,(H,45,46)(H,47,48)

InChIK : ALWDXTSKOJXXNH-UHFFFAOYSA-N

TotalMolweight : 976.773

Molweight : 976.773

MonoisotopicMass : 973.820454

CLogP : 11.369

CLogS : -12.138

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 631.34

Relative PSA : 0.32201

PolarSurfaceArea : 279

Druglikeness : -0.32096

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : high

Nasty Functions :

Shape Index : 0.37931

Fragments : 1

Non HAtoms : 58

NonCHAtoms : 20

Electronegative Atoms : 20

Rotatable Bond : 15

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 24

Sp3Atoms : 12

Symmetricatoms : 31

AcidicOxygens : 2

StereoCon :

Click to Load Molecule:
1 - 2-[4-[(2Z)-2-[[(1Z)-2-[4-(carboxymethoxy)-2,3-dichlorophenyl]-1-[5-(4-fluorophenyl)dithiol-3-ylidene]-2-oxoethyl]disulfanyl]-2-[5-(4-fluorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichlorophenoxy]acetic acid
2 - 2-[4-[(2Z)-2-[[(1Z)-2-[4-(carboxymethoxy)-2,3-dichlorophenyl]-1-[5-(4-fluorophenyl)dithiol-3-ylidene]-2-oxoethyl]disulfanyl]-2-[5-(4-fluorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichlorophenoxy]acetic acid
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Request More Details | 2-[4-[(2Z)-2-[[(1Z)-2-[4-(carboxymethoxy)-2,3-dichlorophenyl]-1-[5-(4-fluorophenyl)dithiol-3-ylidene]-2-oxoethyl]disulfanyl]-2-[5-(4-fluorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichlorophenoxy]acetic acid


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