Geometry & MOs

Info

ID:	396492
PubChem CID:	135028583
Reduced:	N3O4C21H21 (1)
Stoich.:	A3B4C21D21 (1)
Weight, g/mol:	369.147727
ΔH_f, kcal/mol:	-57.24
Dipole, Da:	4.04
IP(EA), eV:	-8.54(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(1-naphthalen-1-yl-5H-triazolo[5,1-a]isoindol-5-yl)propanoate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C2=C3C4=CC=CC=C4C(N3N=N2)CCC(=O)OC)OC

DOS

IR

Vibrations