Geometry & MOs

Info

ID:	304313
PubChem CID:	124520109
Reduced:	O2N3C21H27 (1)
Stoich.:	A2B3C21D27 (1)
Weight, g/mol:	353.210327
ΔH_f, kcal/mol:	-33.83
Dipole, Da:	3.77
IP(EA), eV:	-8.98(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyridin-3-yl)methanone

Drug info:

PubChemData

Smile

CC1=NC(=CC=C1)C(=O)N2C[C@@H]3CCC[C@H]([C@@H]3C2)N(C)CC4=CC=CO4

DOS

IR

Vibrations