Geometry & MOs

Info

ID:	421574
PubChem CID:	135116250
Reduced:	SN2O3C21H28 (1)
Stoich.:	AB2C3D21E28 (1)
Weight, g/mol:	336.184921
ΔH_f, kcal/mol:	-95.38
Dipole, Da:	7.07
IP(EA), eV:	-8.56(-0.51)
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-(3-fluoro-4-hydroxyphenyl)ethanone

Drug info:

PubChemData

Smile

CC[C@]1(CCC[C@H]2[C@@H]1CN(C2)CC3=CC=CN3S(=O)(=O)C4=CC=CC=C4)O

DOS

IR

Vibrations