Geometry & MOs

Info

ID:	133502
PubChem CID:	51537426
Reduced:	ClN2O3C21H25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	423.216294
ΔH_f, kcal/mol:	-132.03
Dipole, Da:	4.63
IP(EA), eV:	-9.22(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[2-[(2S)-8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]acetyl]piperazin-1-yl]-N,N-dimethylacetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)[C@@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)Cl

DOS

IR

Vibrations