3-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzonitrile

Formula:C17H12N2O2 Mutagenic:low Tumorigenic:none Reproductive Effective:none 3-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzonitrile is a drug-like molecule.

MolName	3-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzonitrile
MolecularFormula	C17H12N2O2
Smiles	N#Cc1cccc(/C=C/C=C/c(cc2)ccc2[N+]([O-])=O)c1
InChI	InChI=1S/C17H12N2O2/c18-13-16-7-3-6-15(12-16)5-2-1-4-14-8-10-17(11-9-14)19(20)21/h1-12H
InChIK	NPMVJOZBBLNXLA-UHFFFAOYSA-N
TotalMolweight	276.294
Molweight	276.294
MonoisotopicMass	276.089878
CLogP	3.4372
CLogS	-5.297
H Acceptors	4
TotalSurfaceArea	231.4
Relative PSA	0.19006
PolarSurfaceArea	69.61
Druglikeness	-10.554
Mutagenic	low
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.71429
Fragments	1
Non HAtoms	21
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	1
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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