(E)-2,3-dibromo-3-[3-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid

Formula:C12H8O4Br2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-2,3-dibromo-3-[3-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid is a drug-like molecule.

MolName	(E)-2,3-dibromo-3-[3-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
MolecularFormula	C12H8O4Br2
Smiles	OC(/C=C/c1cccc(/C(/Br)=C(/C(O)=O)\Br)c1)=O
InChI	InChI=1S/C12H8Br2O4/c13-10(11(14)12(17)18)8-3-1-2-7(6-8)4-5-9(15)16/h1-6H,(H,15,16)(H,17,18)
InChIK	PARKLSRWLGCULU-UHFFFAOYSA-N
TotalMolweight	376
Molweight	376
MonoisotopicMass	373.878932
CLogP	2.2905
CLogS	-2.506
H Acceptors	4
H Donors	2
TotalSurfaceArea	208.14
Relative PSA	0.25118
PolarSurfaceArea	74.6
Druglikeness	-9.0313
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	1,2-dihalo-alkene; 2-halo-enone; 3-halo-enone
Shape Index	0.61111
Fragments	1
Non HAtoms	18
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	2
AcidicOxygens	2
StereoCon

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