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

Formula:C17H16N2O4BrF3 Mutagenic:none Tumorigenic:high Reproductive Effective:none [2-(4-bromoanilino)-2-oxoethyl] (2S)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate is a drug-like molecule.

MolName	[2-(4-bromoanilino)-2-oxoethyl] (2S)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate
MolecularFormula	C17H16N2O4BrF3
Smiles	O=C(COC([C@H](CCC1)N1/C=C/C(C(F)(F)F)=O)=O)Nc(cc1)ccc1Br
InChI	InChI=1S/C17H16BrF3N2O4/c18-11-3-5-12(6-4-11)22-15(25)10-27-16(26)13-2-1-8-23(13)9-7-14(24)17(19,20)21/h3-7,9,13H,1-2,8,10H2,(H,22,25)/t13-/m0/s1
InChIK	ATTSBBBQCLWJBU-ZDUSSCGKSA-N
TotalMolweight	449.222
Molweight	449.222
MonoisotopicMass	448.024553
CLogP	2.1493
CLogS	-4.038
H Acceptors	6
H Donors	1
TotalSurfaceArea	286.9
Relative PSA	0.22353
PolarSurfaceArea	75.71
Druglikeness	-28.949
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.62963
Fragments	1
Non HAtoms	27
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	8
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	7
Symmetricatoms	4
Amides	1
StereoCon	this enantiomer

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