Geometry & MOs

Info

ID:	194593
PubChem CID:	78559229
Reduced:	OSN2C10H13 (2)
Stoich.:	ABC2D10E13 (2)
Weight, g/mol:	401.134403
ΔH_f, kcal/mol:	-50.68
Dipole, Da:	4.6
IP(EA), eV:	-8.73(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=C(N=C1SCC(=O)NC(C)(C#N)C(C)C)SC3=C2CCC3

DOS

IR

Vibrations