Geometry & MOs

Info

ID:	69209
PubChem CID:	46530457
Reduced:	N2O2C11H13 (2)
Stoich.:	A2B2C11D13 (2)
Weight, g/mol:	461.15656
ΔH_f, kcal/mol:	-113.12
Dipole, Da:	4.89
IP(EA), eV:	-8.9(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCC1=C(C(=C(N1)C(=O)NC(C2=CC=C(C=C2)OC)C3=NC=CN3C)C)C(=O)OC

DOS

IR

Vibrations