Geometry & MOs

Info

ID:	352493
PubChem CID:	127283581
Reduced:	SO3N5C18H25 (1)
Stoich.:	AB3C5D18E25 (1)
Weight, g/mol:	345.18009
ΔH_f, kcal/mol:	-70.21
Dipole, Da:	5.81
IP(EA), eV:	-9.75(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-oxo-2-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)NCCC(=O)N2CCCC(C2)N3C=NC=N3)C

DOS

IR

Vibrations