Geometry & MOs

Info

ID:

62889

PubChem CID:

26737467

Reduced:

O2N7C22H26 (1)

Stoich.:

A2B7C22D26 (1)

Weight, g/mol:

422.115055

ΔHf, kcal/mol:

71.54

Dipole, Da:

6.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.817609

Charge, e:

 1

Chem-info

IUPAC name:

2,6-dichloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]pyridine-4-carbohydrazide

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CCC(=O)NNC(=O)C2=CC=C(C=C2)N3C=NC=N3)C4=CC=CC=C4

DOS

IR

Vibrations