(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide

Formula:C21H10N4O6ClF3 Mutagenic:high Tumorigenic:high Reproductive Effective:none (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide is not a drug-like molecule.

MolName	(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
MolecularFormula	C21H10N4O6ClF3
Smiles	N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c1ccc(-c(ccc([N+]([O-])=O)c2)c2Cl)o1
InChI	InChI=1S/C21H10ClF3N4O6/c22-17-9-13(29(33)34)1-4-15(17)19-6-3-14(35-19)7-11(10-26)20(30)27-18-5-2-12(28(31)32)8-16(18)21(23,24)25/h1-9H,(H,27,30)
InChIK	LKXUGZVUUWNPAS-UHFFFAOYSA-N
TotalMolweight	506.779
Molweight	506.779
MonoisotopicMass	506.024097
CLogP	3.5383
CLogS	-7.664
H Acceptors	10
H Donors	1
TotalSurfaceArea	350.32
Relative PSA	0.32259
PolarSurfaceArea	157.67
Druglikeness	-12.928
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.54286
Fragments	1
Non HAtoms	35
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	3
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon

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1 - (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide

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