Geometry & MOs

Info

ID:	165418
PubChem CID:	74547905
Reduced:	BrO2N3C20H25 (1)
Stoich.:	AB2C3D20E25 (1)
Weight, g/mol:	329.222903
ΔH_f, kcal/mol:	-50.35
Dipole, Da:	2.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.043653
Charge, e:	1

Chem-info

IUPAC name:

5-ethyl-7-methyl-2-(4-propan-2-yloxyphenyl)-1-aza-3-azoniatricyclo[3.3.1.13,7]decan-6-one

Drug info:

PubChemData

Smile

CCC12C[NH+]3CC(C1=O)(CN(C2)C34C5=C(C=CC(=C5)Br)N(C4=O)CC)C

DOS

IR

Vibrations