(E)-2-(1,3-dithiepan-2-ylidene)-5-(4-nitrophenyl)-1-phenylpent-4-ene-1,3-dione

Formula:C22H19NO4S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-dithiepan-2-ylidene)-5-(4-nitrophenyl)-1-phenylpent-4-ene-1,3-dione is a drug-like molecule.

MolName	(E)-2-(1,3-dithiepan-2-ylidene)-5-(4-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
MolecularFormula	C22H19NO4S2
Smiles	[O-][N+](c1ccc(/C=C/C(C(C(c2ccccc2)=O)=C2SCCCCS2)=O)cc1)=O
InChI	InChI=1S/C22H19NO4S2/c24-19(13-10-16-8-11-18(12-9-16)23(26)27)20(22-28-14-4-5-15-29-22)21(25)17-6-2-1-3-7-17/h1-3,6-13H,4-5,14-15H2
InChIK	SODMPFHWTRGATG-UHFFFAOYSA-N
TotalMolweight	425.528
Molweight	425.528
MonoisotopicMass	425.075549
CLogP	4.6688
CLogS	-6.093
H Acceptors	5
TotalSurfaceArea	318.13
Relative PSA	0.28756
PolarSurfaceArea	130.56
Druglikeness	-4.6368
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; twice activated DB; aromatic nitro
Shape Index	0.51724
Fragments	1
Non HAtoms	29
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	7
AcidicOxygens	1
StereoCon

Click to Load Molecule:

1 - (E)-2-(1,3-dithiepan-2-ylidene)-5-(4-nitrophenyl)-1-phenylpent-4-ene-1,3-dione | 2 - (E)-2-(1,3-dithiepan-2-ylidene)-5-(4-nitrophenyl)-1-phenylpent-4-ene-1,3-dione

Request More Details | (E)-2-(1,3-dithiepan-2-ylidene)-5-(4-nitrophenyl)-1-phenylpent-4-ene-1,3-dione

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments