Geometry & MOs

Info

ID:	133490
PubChem CID:	51534757
Reduced:	SN3O5C18H18 (1)
Stoich.:	AB3C5D18E18 (1)
Weight, g/mol:	397.003926
ΔH_f, kcal/mol:	-148.09
Dipole, Da:	11.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.039983
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate

Drug info:

PubChemData

Smile

CC1=CC2=[N+](C=C1)C(=O)C=C(N2)COC(=O)C3=CC(=CC=C3)NS(=O)(=O)C

DOS

IR

Vibrations