(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

Formula:C16H9O4F3S Mutagenic:none Tumorigenic:none Reproductive Effective:high (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione is a drug-like molecule.

MolName	(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
MolecularFormula	C16H9O4F3S
Smiles	O=C(C(F)(F)F)/C(/C(c1cccs1)=O)=C\c(cc1)cc2c1OCO2
InChI	InChI=1S/C16H9F3O4S/c17-16(18,19)15(21)10(14(20)13-2-1-5-24-13)6-9-3-4-11-12(7-9)23-8-22-11/h1-7H,8H2
InChIK	NTMCVYGIVRHJAZ-UHFFFAOYSA-N
TotalMolweight	354.303
Molweight	354.303
MonoisotopicMass	354.017364
CLogP	3.7739
CLogS	-5.347
H Acceptors	4
TotalSurfaceArea	238.89
Relative PSA	0.27812
PolarSurfaceArea	80.84
Druglikeness	-30.597
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.45833
Fragments	1
Non HAtoms	24
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	4
Symmetricatoms	2
StereoCon

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