Geometry & MOs

Info

ID:	348578
PubChem CID:	127273689
Reduced:	SO2N3C19H21 (1)
Stoich.:	AB2C3D19E21 (1)
Weight, g/mol:	306.216809
ΔH_f, kcal/mol:	-23.95
Dipole, Da:	9.05
IP(EA), eV:	-9.34(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-pyrrolidin-1-yl-2-[4-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2CCCN2CC3=NS(=O)(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations