Geometry & MOs

Info

ID:	192039
PubChem CID:	78218659
Reduced:	BrO2S2N3H14C17 (1)
Stoich.:	AB2C2D3E14F17 (1)
Weight, g/mol:	500.289974
ΔH_f, kcal/mol:	12.19
Dipole, Da:	2.56
IP(EA), eV:	-9.05(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=NC(=NC(=O)C23)SCC(=O)NC4=CC=C(C=C4)Br

DOS

IR

Vibrations