(E)-3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)prop-2-enamide

Formula:C16H12N2O5 Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.

MolName	(E)-3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)prop-2-enamide
MolecularFormula	C16H12N2O5
Smiles	[O-][N+](c(cc1)ccc1NC(/C=C/c(cc1)cc2c1OCO2)=O)=O
InChI	InChI=1S/C16H12N2O5/c19-16(17-12-3-5-13(6-4-12)18(20)21)8-2-11-1-7-14-15(9-11)23-10-22-14/h1-9H,10H2,(H,17,19)
InChIK	GNELJUARCOOWAF-UHFFFAOYSA-N
TotalMolweight	312.28
Molweight	312.28
MonoisotopicMass	312.074623
CLogP	2.3261
CLogS	-4.669
H Acceptors	7
H Donors	1
TotalSurfaceArea	232.66
Relative PSA	0.32201
PolarSurfaceArea	93.38
Druglikeness	-5.5317
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.65217
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
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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