Geometry & MOs

Info

ID:	38114
PubChem CID:	8027142
Reduced:	BrO2N6C9H12 (1)
Stoich.:	AB2C6D9E12 (1)
Weight, g/mol:	280.96876
ΔH_f, kcal/mol:	49.45
Dipole, Da:	9.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.876871
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate

Drug info:

PubChemData

Smile

C1=C(C=NN1CC2=NOC(=N2)C(=O)NCC[NH3+])Br

DOS

IR

Vibrations