Geometry & MOs

Info

ID:	306779
PubChem CID:	125240964
Reduced:	O3N4C17H26 (1)
Stoich.:	A3B4C17D26 (1)
Weight, g/mol:	303.158292
ΔH_f, kcal/mol:	-97.05
Dipole, Da:	6.31
IP(EA), eV:	-8.67(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,8aR)-5-acetyl-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=NN=C(C=C1)N2CC[C@@H]3[C@@H](C2)C[C@@H](CO3)C(=O)NCCOC

DOS

IR

Vibrations