(E)-4-[1,3-benzodioxol-5-ylmethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid

Formula:C22H18N2O7 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[1,3-benzodioxol-5-ylmethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[1,3-benzodioxol-5-ylmethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid
MolecularFormula	C22H18N2O7
Smiles	OC(/C=C/C(N(Cc(cc1)cc2c1OCO2)C(CC(N1c2ccccc2)=O)C1=O)=O)=O
InChI	InChI=1S/C22H18N2O7/c25-19(8-9-21(27)28)23(12-14-6-7-17-18(10-14)31-13-30-17)16-11-20(26)24(22(16)29)15-4-2-1-3-5-15/h1-10,16H,11-13H2,(H,27,28)/t16-/m0/s1
InChIK	LINZWRYGUMIPNB-INIZCTEOSA-N
TotalMolweight	422.392
Molweight	422.392
MonoisotopicMass	422.111403
CLogP	1.3528
CLogS	-3.636
H Acceptors	9
H Donors	1
TotalSurfaceArea	304.25
Relative PSA	0.30357
PolarSurfaceArea	113.45
Druglikeness	4.6014
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.45161
Fragments	1
Non HAtoms	31
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	1
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	2
Amides	2
AcidicOxygens	1
StereoCon	racemate

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1 - (E)-4-[1,3-benzodioxol-5-ylmethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid | 2 - (E)-4-[1,3-benzodioxol-5-ylmethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid

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