Geometry & MOs

Info

ID:	414836
PubChem CID:	135087808
Reduced:	SN2O2C13H18 (1)
Stoich.:	AB2C2D13E18 (1)
Weight, g/mol:	338.180584
ΔH_f, kcal/mol:	-59.46
Dipole, Da:	5.61
IP(EA), eV:	-9.18(-0.19)
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-(2,4-difluorophenyl)ethanone

Drug info:

PubChemData

Smile

CC1=CC=C(S1)CN2C[C@@H]3COC[C@H](C2)NC3=O

DOS

IR

Vibrations