(E)-2-(1,3-dithiepan-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid

Formula:C16H15NO5S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-dithiepan-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid is a drug-like molecule.

MolName	(E)-2-(1,3-dithiepan-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid
MolecularFormula	C16H15NO5S2
Smiles	[O-][N+](c1cccc(/C=C/C(C(C(O)=O)=C2SCCCCS2)=O)c1)=O
InChI	InChI=1S/C16H15NO5S2/c18-13(7-6-11-4-3-5-12(10-11)17(21)22)14(15(19)20)16-23-8-1-2-9-24-16/h3-7,10H,1-2,8-9H2,(H,19,20)
InChIK	FJFFSRCZVRQMDJ-UHFFFAOYSA-N
TotalMolweight	365.429
Molweight	365.429
MonoisotopicMass	365.039164
CLogP	2.8389
CLogS	-4.252
H Acceptors	6
H Donors	1
TotalSurfaceArea	264.72
Relative PSA	0.39506
PolarSurfaceArea	150.79
Druglikeness	-5.3359
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; twice activated DB; aromatic nitro
Shape Index	0.54167
Fragments	1
Non HAtoms	24
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	8
Symmetricatoms	3
AcidicOxygens	2
StereoCon

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