Geometry & MOs

Info

ID:	416928
PubChem CID:	135090800
Reduced:	NOC6H7 (3)
Stoich.:	ABC6D7 (3)
Weight, g/mol:	340.178693
ΔH_f, kcal/mol:	-103.86
Dipole, Da:	9.56
IP(EA), eV:	-9.46(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-(1-benzoxepin-4-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1)C(=O)N[C@H]2COC[C@H]2CC3=CC=NC=C3)C

DOS

IR

Vibrations