Geometry & MOs

Info

ID:	133969
PubChem CID:	51621125
Reduced:	BrClO2N3C21H26 (1)
Stoich.:	ABC2D3E21F26 (1)
Weight, g/mol:	371.244701
ΔH_f, kcal/mol:	-18.43
Dipole, Da:	4.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753687
Charge, e:	1

Chem-info

IUPAC name:

N-(1-cyanocyclopentyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=CC=C(C=C1)Br)N2CC[NH+](CC2)CCOC3=CC=CC=C3Cl

DOS

IR

Vibrations