(1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione

Formula:C22H16N2O6S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione is a drug-like molecule.

MolName	(1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione
MolecularFormula	C22H16N2O6S2
Smiles	[O-][N+](c1cccc(/C=C/C(C(C(/C=C/c2cc([N+]([O-])=O)ccc2)=O)=C2SCCS2)=O)c1)=O
InChI	InChI=1S/C22H16N2O6S2/c25-19(9-7-15-3-1-5-17(13-15)23(27)28)21(22-31-11-12-32-22)20(26)10-8-16-4-2-6-18(14-16)24(29)30/h1-10,13-14H,11-12H2
InChIK	QHQHQKNIALTGBM-UHFFFAOYSA-N
TotalMolweight	468.509
Molweight	468.509
MonoisotopicMass	468.044978
CLogP	3.684
CLogS	-6.159
H Acceptors	8
TotalSurfaceArea	340.78
Relative PSA	0.35771
PolarSurfaceArea	176.38
Druglikeness	-7.6523
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; twice activated DB; aromatic nitro
Shape Index	0.53125
Fragments	1
Non HAtoms	32
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
Symmetricatoms	15
AcidicOxygens	2
StereoCon

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