Geometry & MOs

Info

ID:	54789
PubChem CID:	17389281
Reduced:	OSN4H16C17 (1)
Stoich.:	ABC4D16E17 (1)
Weight, g/mol:	325.112307
ΔH_f, kcal/mol:	81.69
Dipole, Da:	17.15
IP(EA), eV:	-7.7(-2.58)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2R,3R,4S)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

Drug info:

PubChemData

Smile

C[C@]1([C@@H]([C@H](C(=C(N1)[S-])C#N)C2=CC=NC=C2)[N+]3=CC=CC=C3)O

DOS

IR

Vibrations