(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobut-2-enoic acid

Formula:C13H13NO5 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobut-2-enoic acid
MolecularFormula	C13H13NO5
Smiles	OC(/C=C/C(Nc(cc1)cc2c1OCCCO2)=O)=O
InChI	InChI=1S/C13H13NO5/c15-12(4-5-13(16)17)14-9-2-3-10-11(8-9)19-7-1-6-18-10/h2-5,8H,1,6-7H2,(H,14,15)(H,16,17)
InChIK	RMXOWQSUPRUVLF-UHFFFAOYSA-N
TotalMolweight	263.248
Molweight	263.248
MonoisotopicMass	263.079374
CLogP	1.0644
CLogS	-2.197
H Acceptors	6
H Donors	2
TotalSurfaceArea	200.85
Relative PSA	0.35171
PolarSurfaceArea	84.86
Druglikeness	0.74236
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.63158
Fragments	1
Non HAtoms	19
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	6
Amides	1
AcidicOxygens	1
StereoCon

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