Geometry & MOs

Info

ID:	127578
PubChem CID:	51007012
Reduced:	N3O3C18H25 (1)
Stoich.:	A3B3C18D25 (1)
Weight, g/mol:	316.157563
ΔH_f, kcal/mol:	-133.28
Dipole, Da:	3.99
IP(EA), eV:	-8.86(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2E,4E,5S)-2-benzylidene-8-methyl-4-(pyridin-3-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one

Drug info:

PubChemData

Smile

CC(=O)NC1=CC(=C(C=C1)C(=O)NC2C[C@H]3CCC[C@H](C2)N3)OC

DOS

IR

Vibrations