Geometry & MOs

Info

ID:	165110
PubChem CID:	74501698
Reduced:	ClFN2O3C30H33 (1)
Stoich.:	ABC2D3E30F33 (1)
Weight, g/mol:	402.134635
ΔH_f, kcal/mol:	-91.3
Dipole, Da:	4.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752865
Charge, e:	0

Chem-info

IUPAC name:

2-(3-chlorophenyl)-5-[(2,4,5-trimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

Drug info:

PubChemData

Smile

C[NH+]1CCCC(C1)COC2=CC(=CC3=C2OCCN(C3)C(=O)CC4=CC=C(C=C4)F)C5=CC(=CC=C5)Cl

DOS

IR

Vibrations