Geometry & MOs

Info

ID:	61152
PubChem CID:	26706136
Reduced:	BrN4O4H13C16 (1)
Stoich.:	AB4C4D13E16 (1)
Weight, g/mol:	480.216141
ΔH_f, kcal/mol:	-15.45
Dipole, Da:	5.73
IP(EA), eV:	-9.58(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1-benzyltriazol-4-yl)-1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1Br)OC)C(=O)OC2=CC=C(C=C2)N3C=NN=N3

DOS

IR

Vibrations