Geometry & MOs

Info

ID:	417699
PubChem CID:	135102513
Reduced:	N5O5C28H35 (1)
Stoich.:	A5B5C28D35 (1)
Weight, g/mol:	338.180584
ΔH_f, kcal/mol:	-78.23
Dipole, Da:	8.22
IP(EA), eV:	-8.89(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2,3-difluorophenyl)ethanone

Drug info:

PubChemData

Smile

CN1CC2CCN(CC2)CC3=C(C(=CC=C3)OC)OCC4=CN(CCOC5=C(C=CC(=C5)C1=O)OC)N=N4

DOS

IR

Vibrations