(E)-4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobut-2-enoate

Formula:C12H10NO5 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobut-2-enoate is a drug-like molecule.

MolName	(E)-4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobut-2-enoate
MolecularFormula	C12H10NO5
Smiles	[O-]C(/C=C/C(NCc(cc1)cc2c1OCO2)=O)=O
InChI	InChI=1S/C12H11NO5/c14-11(3-4-12(15)16)13-6-8-1-2-9-10(5-8)18-7-17-9/h1-5H,6-7H2,(H,13,14)(H,15,16)/p-1
InChIK	ZDBQEQPDCXCIKE-UHFFFAOYSA-M
TotalMolweight	248.213
Molweight	248.213
MonoisotopicMass	248.055899
CLogP	-1.5116
CLogS	-2.272
H Acceptors	6
H Donors	1
TotalSurfaceArea	188.27
Relative PSA	0.38147
PolarSurfaceArea	87.69
Druglikeness	0.36881
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.66667
Fragments	1
Non HAtoms	18
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	5
Amides	1
AcidicOxygens	1
StereoCon

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