Geometry & MOs

Info

ID:	421929
PubChem CID:	135116858
Reduced:	FON4C14H17 (1)
Stoich.:	ABC4D14E17 (1)
Weight, g/mol:	349.146013
ΔH_f, kcal/mol:	-26.86
Dipole, Da:	2.7
IP(EA), eV:	-8.62(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)C1=NC(=NC=C1F)NCCC2=CC=C(C=C2)O

DOS

IR

Vibrations