Geometry & MOs

Info

ID:	50804
PubChem CID:	12013393
Reduced:	N3O3C22H25 (1)
Stoich.:	A3B3C22D25 (1)
Weight, g/mol:	447.161663
ΔH_f, kcal/mol:	-37.26
Dipole, Da:	4.52
IP(EA), eV:	-8.47(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8,9-diethoxy-1-phenyl-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)-thiophen-2-ylmethanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations