Geometry & MOs

Info

ID:	194586
PubChem CID:	78559073
Reduced:	SN3O3C23H31 (1)
Stoich.:	AB3C3D23E31 (1)
Weight, g/mol:	399.136511
ΔH_f, kcal/mol:	-121.08
Dipole, Da:	3.75
IP(EA), eV:	-8.44(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(1,7a-dihydrobenzimidazol-2-ylidene)-3-oxo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoate

Drug info:

PubChemData

Smile

CC1CCCC(N1C(=O)C(C)SC2=NC3=CC=CC=C3C(=O)N2CC4CCCO4)C

DOS

IR

Vibrations