(3E)-4-amino-4-[4-(3-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile

Formula:C17H15N6Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none (3E)-4-amino-4-[4-(3-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile is a drug-like molecule.

MolName	(3E)-4-amino-4-[4-(3-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile
MolecularFormula	C17H15N6Cl
Smiles	N/C(/N(CC1)CCN1c1cccc(Cl)c1)=C(/C=C(C#N)C#N)\C#N
InChI	InChI=1S/C17H15ClN6/c18-15-2-1-3-16(9-15)23-4-6-24(7-5-23)17(22)14(12-21)8-13(10-19)11-20/h1-3,8-9H,4-7,22H2
InChIK	GWSGUDMKUMDREM-UHFFFAOYSA-N
TotalMolweight	338.801
Molweight	338.801
MonoisotopicMass	338.104671
CLogP	1.87
CLogS	-4.822
H Acceptors	6
H Donors	1
TotalSurfaceArea	272.1
Relative PSA	0.23172
PolarSurfaceArea	103.87
Druglikeness	-3.3515
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; twice activated DB; 1,1-dinitrile
Shape Index	0.58333
Fragments	1
Non HAtoms	24
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	4
Symmetricatoms	4
Amines	1
Aromatic Amines	1
BasicNitrogens	2
StereoCon

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1 - (3E)-4-amino-4-[4-(3-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile | 2 - (3E)-4-amino-4-[4-(3-chlorophenyl)piperazin-1-yl]buta-1,3-diene-1,1,3-tricarbonitrile

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