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

Formula:C17H16N2O4F3I Mutagenic:none Tumorigenic:none Reproductive Effective:none [2-(4-iodoanilino)-2-oxoethyl] (2S)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate is a drug-like molecule.

MolName	[2-(4-iodoanilino)-2-oxoethyl] (2S)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxylate
MolecularFormula	C17H16N2O4F3I
Smiles	O=C(COC([C@H](CCC1)N1/C=C/C(C(F)(F)F)=O)=O)Nc(cc1)ccc1I
InChI	InChI=1S/C17H16F3IN2O4/c18-17(19,20)14(24)7-9-23-8-1-2-13(23)16(26)27-10-15(25)22-12-5-3-11(21)4-6-12/h3-7,9,13H,1-2,8,10H2,(H,22,25)/t13-/m0/s1
InChIK	LHZACAIGYXGUMW-ZDUSSCGKSA-N
TotalMolweight	496.218
Molweight	496.218
MonoisotopicMass	496.01069
CLogP	1.8612
CLogS	-4.22
H Acceptors	6
H Donors	1
TotalSurfaceArea	294.55
Relative PSA	0.21772
PolarSurfaceArea	75.71
Druglikeness	-26.788
Mutagenic	none
Tumorigenic	none
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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