Geometry & MOs

Info

ID:	46509
PubChem CID:	10524841
Reduced:	ClOSN6H13C18 (1)
Stoich.:	ABCD6E13F18 (1)
Weight, g/mol:	395.9957
ΔH_f, kcal/mol:	123.64
Dipole, Da:	9.79
IP(EA), eV:	-9.36(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-2,2-dimethyl-5-[(5-nitro-1H-indol-3-yl)methyl]-1,3-dioxane-4,6-dione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)C(N2C=NC=N2)SC3=NNC(=N3)C4=CC=CC=C4Cl

DOS

IR

Vibrations