(E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one

Formula:C16H12N2O5 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-(6-amino-1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one
MolecularFormula	C16H12N2O5
Smiles	Nc(cc1OCOc1c1)c1C(/C=C/c1cccc([N+]([O-])=O)c1)=O
InChI	InChI=1S/C16H12N2O5/c17-13-8-16-15(22-9-23-16)7-12(13)14(19)5-4-10-2-1-3-11(6-10)18(20)21/h1-8H,9,17H2
InChIK	ZALANPDWQAPIPG-UHFFFAOYSA-N
TotalMolweight	312.28
Molweight	312.28
MonoisotopicMass	312.074623
CLogP	1.8163
CLogS	-5.087
H Acceptors	7
H Donors	1
TotalSurfaceArea	229.72
Relative PSA	0.34272
PolarSurfaceArea	107.37
Druglikeness	-4.8335
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.56522
Fragments	1
Non HAtoms	23
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Amines	1
Aromatic Amines	1
AcidicOxygens	1
StereoCon

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