N-[(1Z)-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]quinolin-8-amine

Formula:C20H14N3O2Cl3S Mutagenic:high Tumorigenic:low Reproductive Effective:high N-[(1Z)-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]quinolin-8-amine is not a drug-like molecule.

MolName	N-[(1Z)-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]quinolin-8-amine
MolecularFormula	C20H14N3O2Cl3S
Smiles	[O-][N+](/C(/C(Cl)=C(Cl)Cl)=C(/Nc1cccc2cccnc12)\SCc1ccccc1)=O
InChI	InChI=1S/C20H14Cl3N3O2S/c21-16(19(22)23)18(26(27)28)20(29-12-13-6-2-1-3-7-13)25-15-10-4-8-14-9-5-11-24-17(14)15/h1-11,25H,12H2
InChIK	YUVCABHDOCOMAT-UHFFFAOYSA-N
TotalMolweight	466.775
Molweight	466.775
MonoisotopicMass	464.987228
CLogP	6.0625
CLogS	-7.786
H Acceptors	5
H Donors	1
TotalSurfaceArea	324.86
Relative PSA	0.21652
PolarSurfaceArea	96.04
Druglikeness	-4.6371
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	high
Nasty Functions	allyl/benzyl chloride; 1,1-dihalo-alkene; 1,2-dihalo-alkene
Shape Index	0.44828
Fragments	1
Non HAtoms	29
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	3
Symmetricatoms	3
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

Click to Load Molecule:

1 - N-[(1Z)-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]quinolin-8-amine | 2 - N-[(1Z)-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]quinolin-8-amine

Request More Details | N-[(1Z)-1-benzylsulfanyl-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]quinolin-8-amine

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments