Geometry & MOs

Info

ID:	415141
PubChem CID:	135088127
Reduced:	N3C25H27 (1)
Stoich.:	A3B25C27 (1)
Weight, g/mol:	342.141342
ΔH_f, kcal/mol:	69.93
Dipole, Da:	1.39
IP(EA), eV:	-8.79(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,8aS)-7-(4-fluorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

Drug info:

PubChemData

Smile

CC1=NC=C2CCC3(C2=N1)CCCN(C3)CC4=CC=CC=C4C5=CC=CC=C5

DOS

IR

Vibrations