Geometry & MOs

Info

ID:	167084
PubChem CID:	74778195
Reduced:	ON4C23H31 (1)
Stoich.:	AB4C23D31 (1)
Weight, g/mol:	413.210814
ΔH_f, kcal/mol:	46.49
Dipole, Da:	2.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753219
Charge, e:	1

Chem-info

IUPAC name:

3-[(3-chlorophenyl)methyl]-7-(3-methyl-1-propylpyrazol-4-yl)-3-aza-8-azoniatricyclo[6.3.0.01,5]undecan-2-one

Drug info:

PubChemData

Smile

CC(=O)N1CCC[NH+](CC1)CC2CNNC2C3=CC=C(C=C3)C4=CC=CC=C4

DOS

IR

Vibrations