Geometry & MOs

Info

ID:	149100
PubChem CID:	53788771
Reduced:	ClN3O4H20C23 (1)
Stoich.:	AB3C4D20E23 (1)
Weight, g/mol:	532.308979
ΔH_f, kcal/mol:	-72.65
Dipole, Da:	7.15
IP(EA), eV:	-8.85(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(1-ethyl-2-methylindol-3-yl)butyl]-3-[(1-ethyl-2-methylindol-3-yl)methyl]-4H-isochromen-1-one

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)COC(=O)C2=C3[C@@H]4CCCN4C(=O)C5=C(N3C=N2)C=CC=C5Cl

DOS

IR

Vibrations