Geometry & MOs

Info

ID:	41561
PubChem CID:	8146308
Reduced:	SO3N4C21H31 (1)
Stoich.:	AB3C4D21E31 (1)
Weight, g/mol:	331.165782
ΔH_f, kcal/mol:	-66.04
Dipole, Da:	6.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.798190
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3S)-1-[(5-methyl-2,3-dioxoindol-1-yl)methyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=C(C=C3)OC)C(C)C

DOS

IR

Vibrations