Geometry & MOs

Info

ID:

174667

PubChem CID:

75804512

Reduced:

ClO2N5H19C24 (1)

Stoich.:

AB2C5D19E24 (1)

Weight, g/mol:

468.206936

ΔHf, kcal/mol:

76.51

Dipole, Da:

10.11

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.847230

Charge, e:

 1

Chem-info

IUPAC name:

2'-(1,1-dioxothiolan-3-yl)-3,5'-dimethyl-1-phenylspiro[5a,6,7,8,9,10-hexahydro-4H-pyrazolo[4,3-c]quinolizin-10-ium-5,4'-pyrazole]-3'-one

Drug info:

PubChemData

Smile

CC1=C(C(=NN1)[O-])C(=C2C(=NNC2=O)C)C3=CN(C4=CC=CC=C43)CC5=CC=CC=C5Cl

DOS

IR

Vibrations