(E)-4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid

Formula:C22H19N2O5Br Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
MolecularFormula	C22H19N2O5Br
Smiles	OC(/C=C/C(N(CCc1ccccc1)C(CC(N1c(cc2)ccc2Br)=O)C1=O)=O)=O
InChI	InChI=1S/C22H19BrN2O5/c23-16-6-8-17(9-7-16)25-20(27)14-18(22(25)30)24(19(26)10-11-21(28)29)13-12-15-4-2-1-3-5-15/h1-11,18H,12-14H2,(H,28,29)/t18-/m1/s1
InChIK	SQSHECBEQUHKAL-GOSISDBHSA-N
TotalMolweight	471.306
Molweight	471.306
MonoisotopicMass	470.047734
CLogP	2.3967
CLogS	-3.871
H Acceptors	7
H Donors	1
TotalSurfaceArea	316.38
Relative PSA	0.22871
PolarSurfaceArea	94.99
Druglikeness	3.0988
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	30
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	1
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
Symmetricatoms	4
Amides	2
AcidicOxygens	1
StereoCon	racemate

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1 - (E)-4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid | 2 - (E)-4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid

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