2-[(E)-(3-bromo-5-chloro-4-hydroxyphenyl)-(3-bromo-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

Formula:C19H9O5Br2Cl2S Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[(E)-(3-bromo-5-chloro-4-hydroxyphenyl)-(3-bromo-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is not a drug-like molecule.

MolName	2-[(E)-(3-bromo-5-chloro-4-hydroxyphenyl)-(3-bromo-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
MolecularFormula	C19H9O5Br2Cl2S
Smiles	[O-]S(c(cccc1)c1/C(/c(cc1Cl)cc(Br)c1O)=C(\C=C(C1=O)Cl)/C=C1Br)(=O)=O
InChI	InChI=1S/C19H10Br2Cl2O5S/c20-12-5-9(7-14(22)18(12)24)17(10-6-13(21)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28/h1-8,24H,(H,26,27,28)/p-1
InChIK	KGDDIJKLMLNSCH-UHFFFAOYSA-M
TotalMolweight	580.055
Molweight	580.055
MonoisotopicMass	576.791446
CLogP	1.5669
CLogS	-5.349
H Acceptors	5
H Donors	1
TotalSurfaceArea	320.17
Relative PSA	0.21551
PolarSurfaceArea	102.88
Druglikeness	-20.197
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	2-halo-enone
Shape Index	0.37931
Fragments	1
Non HAtoms	29
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Symmetricatoms	1
AcidicOxygens	1
StereoCon

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1 - 2-[(E)-(3-bromo-5-chloro-4-hydroxyphenyl)-(3-bromo-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate | 2 - 2-[(E)-(3-bromo-5-chloro-4-hydroxyphenyl)-(3-bromo-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

Request More Details | 2-[(E)-(3-bromo-5-chloro-4-hydroxyphenyl)-(3-bromo-5-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

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