(E)-3-(2-iodophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

Formula:C16H15N4I Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(2-iodophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-3-(2-iodophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
MolecularFormula	C16H15N4I
Smiles	N#C/C(/c1nnc2n1CCCCC2)=C\c(cccc1)c1I
InChI	InChI=1S/C16H15IN4/c17-14-7-4-3-6-12(14)10-13(11-18)16-20-19-15-8-2-1-5-9-21(15)16/h3-4,6-7,10H,1-2,5,8-9H2
InChIK	ZMZATLAKCMHOOR-UHFFFAOYSA-N
TotalMolweight	390.223
Molweight	390.223
MonoisotopicMass	390.034144
CLogP	3.3486
CLogS	-2.69
H Acceptors	4
TotalSurfaceArea	247.74
Relative PSA	0.17103
PolarSurfaceArea	54.5
Druglikeness	-5.3273
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.52381
Fragments	1
Non HAtoms	21
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	2
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	5
Aromatic Nitrogens	3
StereoCon

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1 - (E)-3-(2-iodophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile | 2 - (E)-3-(2-iodophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

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