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

Formula:C17H16N4O2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
MolecularFormula	C17H16N4O2
Smiles	N#C/C(/c1nnc2n1CCCCC2)=C\c(cc1)cc2c1OCO2
InChI	InChI=1S/C17H16N4O2/c18-10-13(8-12-5-6-14-15(9-12)23-11-22-14)17-20-19-16-4-2-1-3-7-21(16)17/h5-6,8-9H,1-4,7,11H2
InChIK	IFAZMNGKRNQMIZ-UHFFFAOYSA-N
TotalMolweight	308.34
Molweight	308.34
MonoisotopicMass	308.127326
CLogP	3.0229
CLogS	-2.385
H Acceptors	6
TotalSurfaceArea	241.72
Relative PSA	0.25803
PolarSurfaceArea	72.96
Druglikeness	-5.9275
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.52174
Fragments	1
Non HAtoms	23
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	2
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	8
Aromatic Nitrogens	3
StereoCon

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

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