3-[(Z)-1-cyano-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzonitrile

Formula:C17H9N3O4 Mutagenic:none Tumorigenic:none Reproductive Effective:high 3-[(Z)-1-cyano-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzonitrile is a drug-like molecule.

MolName	3-[(Z)-1-cyano-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzonitrile
MolecularFormula	C17H9N3O4
Smiles	N#C/C(/c1cc(C#N)ccc1)=C\c(cc1OCOc1c1)c1[N+]([O-])=O
InChI	InChI=1S/C17H9N3O4/c18-8-11-2-1-3-12(4-11)14(9-19)5-13-6-16-17(24-10-23-16)7-15(13)20(21)22/h1-7H,10H2
InChIK	UJBRBBSBRAHAAE-UHFFFAOYSA-N
TotalMolweight	319.275
Molweight	319.275
MonoisotopicMass	319.059307
CLogP	2.358
CLogS	-5.573
H Acceptors	7
TotalSurfaceArea	245.08
Relative PSA	0.31639
PolarSurfaceArea	111.86
Druglikeness	-10.17
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.5
Fragments	1
Non HAtoms	24
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
AcidicOxygens	1
StereoCon

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