Geometry & MOs

Info

ID:	194587
PubChem CID:	78559223
Reduced:	SO3N5C19H21 (1)
Stoich.:	AB3C5D19E21 (1)
Weight, g/mol:	296.167083
ΔH_f, kcal/mol:	-10.35
Dipole, Da:	2.93
IP(EA), eV:	-8.3(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C(=C1NC2C=CC=CC2=N1)C(=O)CSC3=NN=C4N3CCCCC4

DOS

IR

Vibrations