Geometry & MOs

Info

ID:	333905
PubChem CID:	127252457
Reduced:	ON2C18H26 (1)
Stoich.:	AB2C18D26 (1)
Weight, g/mol:	322.135114
ΔH_f, kcal/mol:	-31.38
Dipole, Da:	3.66
IP(EA), eV:	-8.76(0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3aS,8aS)-3a-methyl-1-methylsulfonyl-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

Drug info:

PubChemData

Smile

CC(C)N1[C@H]2CCCC(=O)N[C@]2(C[C@H]1C3=CC=CC=C3)C

DOS

IR

Vibrations