[4-[(E)-2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] 2,4-dichlorobenzoate

Formula:C21H11NO3Cl2S Mutagenic:none Tumorigenic:none Reproductive Effective:high [4-[(E)-2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] 2,4-dichlorobenzoate is not a drug-like molecule.

MolName	[4-[(E)-2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] 2,4-dichlorobenzoate
MolecularFormula	C21H11NO3Cl2S
Smiles	N#C/C(/C(c1cccs1)=O)=C\c(cc1)ccc1OC(c(ccc(Cl)c1)c1Cl)=O
InChI	InChI=1S/C21H11Cl2NO3S/c22-15-5-8-17(18(23)11-15)21(26)27-16-6-3-13(4-7-16)10-14(12-24)20(25)19-2-1-9-28-19/h1-11H
InChIK	BOGBLQPRCRGORG-UHFFFAOYSA-N
TotalMolweight	428.294
Molweight	428.294
MonoisotopicMass	426.983668
CLogP	5.6649
CLogS	-7.064
H Acceptors	4
TotalSurfaceArea	311.48
Relative PSA	0.22473
PolarSurfaceArea	95.4
Druglikeness	-1.7004
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	low
Nasty Functions	twice activated DB
Shape Index	0.60714
Fragments	1
Non HAtoms	28
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	1
Symmetricatoms	2
StereoCon

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1 - [4-[(E)-2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] 2,4-dichlorobenzoate | 2 - [4-[(E)-2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] 2,4-dichlorobenzoate

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