Geometry & MOs

Info

ID:	415092
PubChem CID:	135088078
Reduced:	N3O3C20H27 (1)
Stoich.:	A3B3C20D27 (1)
Weight, g/mol:	313.204179
ΔH_f, kcal/mol:	-64.45
Dipole, Da:	4.08
IP(EA), eV:	-9.22(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,6aR)-5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CNC(=O)CN2C[C@H]([C@H](C2)OC)CC3=CC(=NO3)C

DOS

IR

Vibrations