Geometry & MOs

Info

ID:	132090
PubChem CID:	51304425
Reduced:	SN4O4C17H20 (1)
Stoich.:	AB4C4D17E20 (1)
Weight, g/mol:	370.236876
ΔH_f, kcal/mol:	-96.97
Dipole, Da:	6.77
IP(EA), eV:	-8.51(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-tert-butylphenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide

Drug info:

PubChemData

Smile

COC1=NC=C(C=C1)NC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations