(E)-2-benzoyl-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]prop-2-enenitrile

Formula:C20H11N2O4Br Mutagenic:high Tumorigenic:high Reproductive Effective:none (E)-2-benzoyl-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-benzoyl-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
MolecularFormula	C20H11N2O4Br
Smiles	N#C/C(/C(c1ccccc1)=O)=C\c1ccc(-c(ccc([N+]([O-])=O)c2)c2Br)o1
InChI	InChI=1S/C20H11BrN2O4/c21-18-11-15(23(25)26)6-8-17(18)19-9-7-16(27-19)10-14(12-22)20(24)13-4-2-1-3-5-13/h1-11H
InChIK	VPFANNYFPBGYKB-UHFFFAOYSA-N
TotalMolweight	423.221
Molweight	423.221
MonoisotopicMass	421.990219
CLogP	3.8983
CLogS	-6.866
H Acceptors	6
TotalSurfaceArea	288.94
Relative PSA	0.24618
PolarSurfaceArea	99.82
Druglikeness	-9.4123
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.59259
Fragments	1
Non HAtoms	27
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	1
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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