(E)-4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobut-2-enoic acid

Formula:C12H10NO5Br Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobut-2-enoic acid
MolecularFormula	C12H10NO5Br
Smiles	OC(/C=C/C(Nc(cc1OCCOc1c1)c1Br)=O)=O
InChI	InChI=1S/C12H10BrNO5/c13-7-5-9-10(19-4-3-18-9)6-8(7)14-11(15)1-2-12(16)17/h1-2,5-6H,3-4H2,(H,14,15)(H,16,17)
InChIK	IHGABCUQLKTUNX-UHFFFAOYSA-N
TotalMolweight	328.117
Molweight	328.117
MonoisotopicMass	326.974235
CLogP	1.4476
CLogS	-2.761
H Acceptors	6
H Donors	2
TotalSurfaceArea	205.72
Relative PSA	0.34338
PolarSurfaceArea	84.86
Druglikeness	-7.7162
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.63158
Fragments	1
Non HAtoms	19
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	5
Amides	1
AcidicOxygens	1
StereoCon

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1 - (E)-4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobut-2-enoic acid | 2 - (E)-4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobut-2-enoic acid

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