(E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-3-oxopent-4-enoate

Formula:C14H10NO5S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-3-oxopent-4-enoate is a drug-like molecule.

MolName	(E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-3-oxopent-4-enoate
MolecularFormula	C14H10NO5S2
Smiles	[O-]C(C(C(/C=C/c(cccc1)c1[N+]([O-])=O)=O)=C1SCCS1)=O
InChI	InChI=1S/C14H11NO5S2/c16-11(12(13(17)18)14-21-7-8-22-14)6-5-9-3-1-2-4-10(9)15(19)20/h1-6H,7-8H2,(H,17,18)/p-1
InChIK	RUDUCQCCBQGKJI-UHFFFAOYSA-M
TotalMolweight	336.367
Molweight	336.367
MonoisotopicMass	336.000039
CLogP	0.0789
CLogS	-3.712
H Acceptors	6
TotalSurfaceArea	238.38
Relative PSA	0.44366
PolarSurfaceArea	153.62
Druglikeness	-7.2313
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; twice activated DB; aromatic nitro
Shape Index	0.5
Fragments	1
Non HAtoms	22
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	6
Symmetricatoms	2
AcidicOxygens	2
StereoCon

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