(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid

Formula:C10H7NO6 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid is a drug-like molecule.

MolName	(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid
MolecularFormula	C10H7NO6
Smiles	[O-][N+](c1c(/C=C/C(O)=O)cc2OCOc2c1)=O
InChI	InChI=1S/C10H7NO6/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15/h1-4H,5H2,(H,12,13)
InChIK	GJAIAEVUUHUHTE-UHFFFAOYSA-N
TotalMolweight	237.167
Molweight	237.167
MonoisotopicMass	237.027339
CLogP	0.6637
CLogS	-3.17
H Acceptors	7
H Donors	1
TotalSurfaceArea	167.79
Relative PSA	0.45628
PolarSurfaceArea	101.58
Druglikeness	-4.8968
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.52941
Fragments	1
Non HAtoms	17
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	5
AcidicOxygens	2
StereoCon

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