Geometry & MOs

Info

ID:	167083
PubChem CID:	74778124
Reduced:	O2N6C22H29 (1)
Stoich.:	A2B6C22D29 (1)
Weight, g/mol:	379.249787
ΔH_f, kcal/mol:	35.22
Dipole, Da:	4.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754894
Charge, e:	1

Chem-info

IUPAC name:

1-[4-[[3-(4-phenylphenyl)pyrazolidin-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)CCN2C=C(N=N2)C(=O)N3CCCC(C3)C4=NC5=CC=CC=C5O4

DOS

IR

Vibrations