Geometry & MOs

Info

ID:	161411
PubChem CID:	57391593
Reduced:	SN2O2H27C31 (1)
Stoich.:	AB2C2D27E31 (1)
Weight, g/mol:	315.219829
ΔH_f, kcal/mol:	50.46
Dipole, Da:	4.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.377473
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R,2S,3S,5S)-3-(4-butylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CC4=CC(=CC=C4)OC(=O)C5=CC=CC=C5

DOS

IR

Vibrations