[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

Formula:C21H14N2O6BrCl Mutagenic:high Tumorigenic:high Reproductive Effective:none [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is not a drug-like molecule.

MolName	[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
MolecularFormula	C21H14N2O6BrCl
Smiles	[O-][N+](c(cc(cc1)NC(C(c2ccccc2)OC(/C=C/c(o2)ccc2Br)=O)=O)c1Cl)=O
InChI	InChI=1S/C21H14BrClN2O6/c22-18-10-7-15(30-18)8-11-19(26)31-20(13-4-2-1-3-5-13)21(27)24-14-6-9-16(23)17(12-14)25(28)29/h1-12,20H,(H,24,27)/t20-/m1/s1
InChIK	VFPLOPPFVCYNKB-HXUWFJFHSA-N
TotalMolweight	505.707
Molweight	505.707
MonoisotopicMass	503.972376
CLogP	3.6884
CLogS	-5.97
H Acceptors	8
H Donors	1
TotalSurfaceArea	336.15
Relative PSA	0.2739
PolarSurfaceArea	114.36
Druglikeness	-6.8355
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.51613
Fragments	1
Non HAtoms	31
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	3
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon	racemate

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1 - [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate | 2 - [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

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