Geometry & MOs

Info

ID:	50805
PubChem CID:	12013394
Reduced:	SN3O3C25H25 (1)
Stoich.:	AB3C3D25E25 (1)
Weight, g/mol:	395.184506
ΔH_f, kcal/mol:	9.22
Dipole, Da:	3.88
IP(EA), eV:	-8.45(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 8,9-diethoxy-1-phenyl-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

CCOC1=C(C=C2C3N(CCC2=C1)C(=NN3C4=CC=CC=C4)C(=O)C5=CC=CS5)OCC

DOS

IR

Vibrations