(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile

Formula:C16H8N3O6Br Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
MolecularFormula	C16H8N3O6Br
Smiles	N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c1cc([N+]([O-])=O)cc(Br)c1O
InChI	InChI=1S/C16H8BrN3O6/c17-14-7-13(20(25)26)6-10(16(14)22)4-11(8-18)15(21)9-2-1-3-12(5-9)19(23)24/h1-7,22H
InChIK	KKRWSMJCPUDHNC-UHFFFAOYSA-N
TotalMolweight	418.159
Molweight	418.159
MonoisotopicMass	416.959648
CLogP	1.6921
CLogS	-5.57
H Acceptors	9
H Donors	1
TotalSurfaceArea	269.51
Relative PSA	0.37305
PolarSurfaceArea	152.73
Druglikeness	-10.684
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.5
Fragments	1
Non HAtoms	26
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
AcidicOxygens	2
StereoCon

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