(E)-3-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one

Formula:C17H12NO6Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
MolecularFormula	C17H12NO6Cl
Smiles	[O-][N+](c(cc1)cc(C(/C=C/c2c3OCOCc3cc(Cl)c2)=O)c1O)=O
InChI	InChI=1S/C17H12ClNO6/c18-12-5-10(17-11(6-12)8-24-9-25-17)1-3-15(20)14-7-13(19(22)23)2-4-16(14)21/h1-7,21H,8-9H2
InChIK	LBFWXGFWMIGKBR-UHFFFAOYSA-N
TotalMolweight	361.736
Molweight	361.736
MonoisotopicMass	361.035316
CLogP	2.1374
CLogS	-5.445
H Acceptors	7
H Donors	1
TotalSurfaceArea	256.73
Relative PSA	0.29821
PolarSurfaceArea	101.58
Druglikeness	-5.0261
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.52
Fragments	1
Non HAtoms	25
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
AcidicOxygens	1
StereoCon

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