[4-chloro-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 3-nitrobenzoate

Formula:C20H12NO5ClS Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-chloro-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 3-nitrobenzoate is a drug-like molecule.

MolName	[4-chloro-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 3-nitrobenzoate
MolecularFormula	C20H12NO5ClS
Smiles	[O-][N+](c1cccc(C(Oc(ccc(Cl)c2)c2C(/C=C/c2cccs2)=O)=O)c1)=O
InChI	InChI=1S/C20H12ClNO5S/c21-14-6-9-19(17(12-14)18(23)8-7-16-5-2-10-28-16)27-20(24)13-3-1-4-15(11-13)22(25)26/h1-12H
InChIK	MKYXUTZITFYGMG-UHFFFAOYSA-N
TotalMolweight	413.836
Molweight	413.836
MonoisotopicMass	413.012471
CLogP	4.2853
CLogS	-6.516
H Acceptors	6
TotalSurfaceArea	299.81
Relative PSA	0.28972
PolarSurfaceArea	117.43
Druglikeness	-2.5951
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.53571
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
AcidicOxygens	1
StereoCon

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