Geometry & MOs

Info

ID:	396493
PubChem CID:	135028585
Reduced:	O2N3H19C23 (1)
Stoich.:	A2B3C19D23 (1)
Weight, g/mol:	299.163377
ΔH_f, kcal/mol:	42.07
Dipole, Da:	4.2
IP(EA), eV:	-8.7(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)CCC1C2=CC=CC=C2C3=C(N=NN13)C4=CC=CC5=CC=CC=C54

DOS

IR

Vibrations