bis[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enedioate

Formula:C22H14N4O10F6 Mutagenic:none Tumorigenic:none Reproductive Effective:none bis[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enedioate is not a drug-like molecule.

MolName	bis[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enedioate
MolecularFormula	C22H14N4O10F6
Smiles	[O-][N+](c(cc1)cc(C(F)(F)F)c1NC(COC(/C=C/C(OCC(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=O)=O)=O)=O
InChI	InChI=1S/C22H14F6N4O10/c23-21(24,25)13-7-11(31(37)38)1-3-15(13)29-17(33)9-41-19(35)5-6-20(36)42-10-18(34)30-16-4-2-12(32(39)40)8-14(16)22(26,27)28/h1-8H,9-10H2,(H,29,33)(H,30,34)
InChIK	CKASNMXZFJRGAH-UHFFFAOYSA-N
TotalMolweight	608.359
Molweight	608.359
MonoisotopicMass	608.061414
CLogP	1.3752
CLogS	-5.526
H Acceptors	14
H Donors	2
TotalSurfaceArea	407.22
Relative PSA	0.38289
PolarSurfaceArea	202.44
Druglikeness	-15.706
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro
Shape Index	0.57143
Fragments	1
Non HAtoms	42
NonCHAtoms	20
Electronegative Atoms	20
Rotatable Bond	14
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	23
Amides	2
AcidicOxygens	2
StereoCon

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