[2-(4-nitroanilino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate

Formula:C17H16N3O6F3 Mutagenic:none Tumorigenic:none Reproductive Effective:none [2-(4-nitroanilino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate is a drug-like molecule.

MolName	[2-(4-nitroanilino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate
MolecularFormula	C17H16N3O6F3
Smiles	[O-][N+](c(cc1)ccc1NC(COC(C(CCC1)N1/C=C/C(C(F)(F)F)=O)=O)=O)=O
InChI	InChI=1S/C17H16F3N3O6/c18-17(19,20)14(24)7-9-22-8-1-2-13(22)16(26)29-10-15(25)21-11-3-5-12(6-4-11)23(27)28/h3-7,9,13H,1-2,8,10H2,(H,21,25)/t13-/m0/s1
InChIK	UHVDBDQVXMYHGQ-ZDUSSCGKSA-N
TotalMolweight	415.323
Molweight	415.323
MonoisotopicMass	415.099121
CLogP	0.5025
CLogS	-3.664
H Acceptors	9
H Donors	1
TotalSurfaceArea	291.94
Relative PSA	0.32387
PolarSurfaceArea	121.53
Druglikeness	-32.13
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.62069
Fragments	1
Non HAtoms	29
NonCHAtoms	12
Electronegative Atoms	12
StereoCenters	1
Rotatable Bond	9
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	8
Symmetricatoms	4
Amides	1
AcidicOxygens	1
StereoCon	racemate

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