Geometry & MOs

Info

ID:	62901
PubChem CID:	26737555
Reduced:	SO4N6C21H27 (1)
Stoich.:	AB4C6D21E27 (1)
Weight, g/mol:	472.27125
ΔH_f, kcal/mol:	-49.17
Dipole, Da:	6.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753945
Charge, e:	1

Chem-info

IUPAC name:

N'-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]-3-(4-phenylpiperazin-1-ium-1-yl)propanehydrazide

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CCC(=O)NNC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)C4=CC=CC=C4

DOS

IR

Vibrations