(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-nitroanilino)prop-2-en-1-one

Formula:C16H12N2O5 Mutagenic:high Tumorigenic:none Reproductive Effective:none (Z)-1-(1,3-benzodioxol-5-yl)-3-(4-nitroanilino)prop-2-en-1-one is a drug-like molecule.

MolName	(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-nitroanilino)prop-2-en-1-one
MolecularFormula	C16H12N2O5
Smiles	[O-][N+](c(cc1)ccc1N/C=C\C(c(cc1)cc2c1OCO2)=O)=O
InChI	InChI=1S/C16H12N2O5/c19-14(11-1-6-15-16(9-11)23-10-22-15)7-8-17-12-2-4-13(5-3-12)18(20)21/h1-9,17H,10H2
InChIK	PCYUYUSXDMKQTM-UHFFFAOYSA-N
TotalMolweight	312.28
Molweight	312.28
MonoisotopicMass	312.074623
CLogP	1.6643
CLogS	-4.957
H Acceptors	7
H Donors	1
TotalSurfaceArea	232.66
Relative PSA	0.32201
PolarSurfaceArea	93.38
Druglikeness	-4.5977
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.65217
Fragments	1
Non HAtoms	23
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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