Geometry & MOs

Info

ID:	349232
PubChem CID:	127274958
Reduced:	OSN6C20H24 (1)
Stoich.:	ABC6D20E24 (1)
Weight, g/mol:	393.165703
ΔH_f, kcal/mol:	69.01
Dipole, Da:	4.19
IP(EA), eV:	-8.85(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-tert-butylimidazol-2-yl)sulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=C(N=N2)C(=O)N3CCCN(CC3)CC4=CSC=N4)C

DOS

IR

Vibrations