Geometry & MOs

Info

ID:	417157
PubChem CID:	135091546
Reduced:	NO2C10H11 (3)
Stoich.:	AB2C10D11 (3)
Weight, g/mol:	354.175499
ΔH_f, kcal/mol:	-84.06
Dipole, Da:	7.63
IP(EA), eV:	-8.4(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C2C3C4=CC=C(C=C4)OCCOCCN(CC(=O)N3CCC2=C1)C(=O)CC5=CN=CC=C5)OC

DOS

IR

Vibrations