Geometry & MOs

Info

ID:	133047
PubChem CID:	51468032
Reduced:	SO4N7C23H26 (1)
Stoich.:	AB4C7D23E26 (1)
Weight, g/mol:	433.146013
ΔH_f, kcal/mol:	-81.81
Dipole, Da:	3.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.857035
Charge, e:	0

Chem-info

IUPAC name:

7-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Drug info:

PubChemData

Smile

CC1=CSC2=NC(=CC(=O)N12)C[NH+](C)CC(=O)N(C)C3=C(N(C(=O)NC3=O)CC4=CC=CC=C4)N

DOS

IR

Vibrations