(E)-2-(1H-benzimidazol-2-yl)-3-[3,5-diiodo-2-(2,2,3,3-tetrabromopropoxy)phenyl]prop-2-enenitrile

Formula:C19H11N3OBr4I2 Mutagenic:high Tumorigenic:high Reproductive Effective:low (E)-2-(1H-benzimidazol-2-yl)-3-[3,5-diiodo-2-(2,2,3,3-tetrabromopropoxy)phenyl]prop-2-enenitrile is not a drug-like molecule.

MolName	(E)-2-(1H-benzimidazol-2-yl)-3-[3,5-diiodo-2-(2,2,3,3-tetrabromopropoxy)phenyl]prop-2-enenitrile
MolecularFormula	C19H11N3OBr4I2
Smiles	N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1cc(I)cc(I)c1OCC(C(Br)Br)(Br)Br
InChI	InChI=1S/C19H11Br4I2N3O/c20-18(21)19(22,23)9-29-16-10(6-12(24)7-13(16)25)5-11(8-26)17-27-14-3-1-2-4-15(14)28-17/h1-7,18H,9H2,(H,27,28)
InChIK	ORPBBAHCUXEBDS-UHFFFAOYSA-N
TotalMolweight	870.732
Molweight	870.732
MonoisotopicMass	866.572502
CLogP	6.3927
CLogS	-7.89
H Acceptors	4
H Donors	1
TotalSurfaceArea	376.12
Relative PSA	0.129
PolarSurfaceArea	61.7
Druglikeness	-9.6195
Mutagenic	high
Tumorigenic	high
Reproductive Effective	low
Irritant	high
Nasty Functions	sec./tert. alkyl-bromide/iodide
Shape Index	0.48276
Fragments	1
Non HAtoms	29
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	4
Symmetricatoms	2
Aromatic Nitrogens	2
BasicNitrogens	1
StereoCon

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