(2Z)-4,4,4-trifluoro-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-phenylbutane-1,3-dione

Formula:C21H12NO5F3 Mutagenic:high Tumorigenic:high Reproductive Effective:none (2Z)-4,4,4-trifluoro-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-phenylbutane-1,3-dione is a drug-like molecule.

MolName	(2Z)-4,4,4-trifluoro-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-phenylbutane-1,3-dione
MolecularFormula	C21H12NO5F3
Smiles	[O-][N+](c1cccc(-c2ccc(/C=C(\C(C(F)(F)F)=O)/C(c3ccccc3)=O)o2)c1)=O
InChI	InChI=1S/C21H12F3NO5/c22-21(23,24)20(27)17(19(26)13-5-2-1-3-6-13)12-16-9-10-18(30-16)14-7-4-8-15(11-14)25(28)29/h1-12H
InChIK	GIGNMMHBOUVZCZ-UHFFFAOYSA-N
TotalMolweight	415.322
Molweight	415.322
MonoisotopicMass	415.066758
CLogP	3.8132
CLogS	-6.546
H Acceptors	6
TotalSurfaceArea	295.81
Relative PSA	0.2387
PolarSurfaceArea	93.1
Druglikeness	-36.468
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.5
Fragments	1
Non HAtoms	30
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Symmetricatoms	4
AcidicOxygens	1
StereoCon

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1 - (2Z)-4,4,4-trifluoro-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-phenylbutane-1,3-dione | 2 - (2Z)-4,4,4-trifluoro-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-phenylbutane-1,3-dione

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