(E)-3-(1,3-benzodioxol-5-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-en-1-one

Formula:C17H10NO5F3 Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(1,3-benzodioxol-5-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(1,3-benzodioxol-5-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
MolecularFormula	C17H10NO5F3
Smiles	[O-][N+](c(cc(C(F)(F)F)cc1)c1C(/C=C/c(cc1)cc2c1OCO2)=O)=O
InChI	InChI=1S/C17H10F3NO5/c18-17(19,20)11-3-4-12(13(8-11)21(23)24)14(22)5-1-10-2-6-15-16(7-10)26-9-25-15/h1-8H,9H2
InChIK	HINANDHGMPAUKT-UHFFFAOYSA-N
TotalMolweight	365.262
Molweight	365.262
MonoisotopicMass	365.051108
CLogP	3.3419
CLogS	-5.789
H Acceptors	6
TotalSurfaceArea	250.66
Relative PSA	0.25317
PolarSurfaceArea	81.35
Druglikeness	-12.228
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.53846
Fragments	1
Non HAtoms	26
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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