Geometry & MOs

Info

ID:	218426
PubChem CID:	85089425
Reduced:	ClO7C24H29 (1)
Stoich.:	AB7C24D29 (1)
Weight, g/mol:	466.15898
ΔH_f, kcal/mol:	-205.8
Dipole, Da:	10.41
IP(EA), eV:	-8.85(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9,9a-dihydropyrido[3,4-b]indol-2-ium-7-carboxylate

Drug info:

PubChemData

Smile

CC(=O)C1(CC(C2C1(CCC3C2C=C(C4=CC(=O)OCC34C)Cl)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations