Geometry & MOs

Info

ID:	44092
PubChem CID:	10500680
Reduced:	NOC27H37 (1)
Stoich.:	ABC27D37 (1)
Weight, g/mol:	391.233371
ΔH_f, kcal/mol:	-16.16
Dipole, Da:	3.68
IP(EA), eV:	-8.53(0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,4S,5S,6R)-4-butyl-8-methyl-3-(4-methylphenyl)-6-(4-methylphenyl)sulfanyl-8-azabicyclo[3.2.1]oct-2-ene

Drug info:

PubChemData

Smile

C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]5C4=CCN(O5)C6=CC=CC=C6)C

DOS

IR

Vibrations