Geometry & MOs

Info

ID:	306803
PubChem CID:	125240993
Reduced:	O2N3C21H31 (1)
Stoich.:	A2B3C21D31 (1)
Weight, g/mol:	339.125277
ΔH_f, kcal/mol:	-81.05
Dipole, Da:	2.2
IP(EA), eV:	-8.11(0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,8aS)-5-methylsulfonyl-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2CC[C@@H]3C[C@H](O[C@@H]3C2)C(=O)NCCN4CCCC4

DOS

IR

Vibrations