Geometry & MOs

Info

ID:	176128
PubChem CID:	75999535
Reduced:	SO3N7C24H24 (1)
Stoich.:	AB3C7D24E24 (1)
Weight, g/mol:	386.152495
ΔH_f, kcal/mol:	91.12
Dipole, Da:	6.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.840546
Charge, e:	0

Chem-info

IUPAC name:

2-(3-cyano-6-propan-2-ylpyridin-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

Drug info:

PubChemData

Smile

C1CCN(CC1)[N+]2=NOC(=C2)NC(=O)CSC3=NC(=CC4=CC=NC=C4)C(=O)N3C5=CC=CC=C5

DOS

IR

Vibrations