Geometry & MOs

Info

ID:	195686
PubChem CID:	78723343
Reduced:	SN3O3C20H30 (1)
Stoich.:	AB3C3D20E30 (1)
Weight, g/mol:	398.130028
ΔH_f, kcal/mol:	-78.98
Dipole, Da:	5.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756278
Charge, e:	0

Chem-info

IUPAC name:

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC(=O)N2CCN(CC2)S(=O)(=O)C=CC3=CC=CC=C3

DOS

IR

Vibrations