Geometry & MOs

Info

ID:

133495

PubChem CID:

51536185

Reduced:

ClO2N3C26H27 (1)

Stoich.:

AB2C3D26E27 (1)

Weight, g/mol:

438.2869

ΔHf, kcal/mol:

1.77

Dipole, Da:

3.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.849161

Charge, e:

 1

Chem-info

IUPAC name:

[(5R)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=C2CN(CC[N+]2=C(N1)[C@@H]3CC4=CC=CC=C4OC3)CC5=CC6=C(C=CC(=C6)Cl)OC5

DOS

IR

Vibrations