Geometry & MOs

Info

ID:	138521
PubChem CID:	52379157
Reduced:	ON4C23H31 (1)
Stoich.:	AB4C23D31 (1)
Weight, g/mol:	385.296737
ΔH_f, kcal/mol:	0.81
Dipole, Da:	5.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.068317
Charge, e:	1

Chem-info

IUPAC name:

2-(azepan-1-ium-1-yl)-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2N1CC(=O)N)C[NH2+][C@H](CC(C)(C)C)C3=CN=CC=C3

DOS

IR

Vibrations