Geometry & MOs

Info

ID:	418674
PubChem CID:	135106535
Reduced:	SN3O3C21H21 (1)
Stoich.:	AB3C3D21E21 (1)
Weight, g/mol:	359.220892
ΔH_f, kcal/mol:	-26.91
Dipole, Da:	6.37
IP(EA), eV:	-9.15(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

C1[C@H]([C@@H](CN1C(=O)C2=CC=C(O2)CSC3=CC=CC=C3)O)CC4=NC=CN=C4

DOS

IR

Vibrations