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

Formula:C14H14O4S2 Mutagenic:high Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-dithiepan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid is a drug-like molecule.

MolName	(E)-2-(1,3-dithiepan-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid
MolecularFormula	C14H14O4S2
Smiles	OC(C(C(/C=C/c1ccco1)=O)=C1SCCCCS1)=O
InChI	InChI=1S/C14H14O4S2/c15-11(6-5-10-4-3-7-18-10)12(13(16)17)14-19-8-1-2-9-20-14/h3-7H,1-2,8-9H2,(H,16,17)
InChIK	UVOKXQIVSWWFRI-UHFFFAOYSA-N
TotalMolweight	310.393
Molweight	310.393
MonoisotopicMass	310.03335
CLogP	2.9492
CLogS	-3.474
H Acceptors	4
H Donors	1
TotalSurfaceArea	230.74
Relative PSA	0.38255
PolarSurfaceArea	118.11
Druglikeness	-0.15503
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; twice activated DB
Shape Index	0.55
Fragments	1
Non HAtoms	20
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	5
Sp3Atoms	7
Symmetricatoms	3
AcidicOxygens	1
StereoCon

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