Geometry & MOs

Info

ID:	165148
PubChem CID:	74505740
Reduced:	N2O2C18H27 (1)
Stoich.:	A2B2C18D27 (1)
Weight, g/mol:	302.199428
ΔH_f, kcal/mol:	-51.85
Dipole, Da:	3.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752232
Charge, e:	0

Chem-info

IUPAC name:

7-[(4-methoxyphenyl)methyl]-2-methyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

Drug info:

PubChemData

Smile

C[NH+]1CCC2CC(=O)N(CCC2C1)CC3=CC=C(C=C3)OC

DOS

IR

Vibrations