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

Formula:C20H12NO5BrS Mutagenic:high Tumorigenic:none Reproductive Effective:none [4-bromo-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 4-nitrobenzoate is a drug-like molecule.

MolName	[4-bromo-2-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 4-nitrobenzoate
MolecularFormula	C20H12NO5BrS
Smiles	[O-][N+](c(cc1)ccc1C(Oc(ccc(Br)c1)c1C(/C=C/c1cccs1)=O)=O)=O
InChI	InChI=1S/C20H12BrNO5S/c21-14-5-10-19(17(12-14)18(23)9-8-16-2-1-11-28-16)27-20(24)13-3-6-15(7-4-13)22(25)26/h1-12H
InChIK	SKLSZIYBTWYVSI-UHFFFAOYSA-N
TotalMolweight	458.287
Molweight	458.287
MonoisotopicMass	456.961955
CLogP	4.4045
CLogS	-6.614
H Acceptors	6
TotalSurfaceArea	303.02
Relative PSA	0.28665
PolarSurfaceArea	117.43
Druglikeness	-4.4659
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.57143
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
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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