Geometry & MOs

Info

ID:	349418
PubChem CID:	127275205
Reduced:	SO2N3C22H25 (1)
Stoich.:	AB2C3D22E25 (1)
Weight, g/mol:	379.237211
ΔH_f, kcal/mol:	-33.39
Dipole, Da:	2.16
IP(EA), eV:	-8.52(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-phenylazepan-1-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

CC1(COC(CN1CC2=NC3=C(C4=C(S3)CCC4)C(=O)N2)C5=CC=CC=C5)C

DOS

IR

Vibrations