Geometry & MOs

Info

ID:	32477
PubChem CID:	7837969
Reduced:	ClN2O4C20H23 (1)
Stoich.:	AB2C4D20E23 (1)
Weight, g/mol:	428.270188
ΔH_f, kcal/mol:	-152.11
Dipole, Da:	1.61
IP(EA), eV:	-9.02(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone

Drug info:

PubChemData

Smile

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)Cl)C(=O)NNC(=O)[C@@H]4COC5=CC=CC=C5O4

DOS

IR

Vibrations