Geometry & MOs

Info

ID:	137910
PubChem CID:	52282854
Reduced:	SO2N5C18H22 (1)
Stoich.:	AB2C5D18E22 (1)
Weight, g/mol:	366.169191
ΔH_f, kcal/mol:	41.75
Dipole, Da:	14.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.847820
Charge, e:	0

Chem-info

IUPAC name:

(4R)-5,8-dimethoxy-2-[(2-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol

Drug info:

PubChemData

Smile

CCOC(=O)C1=NC(=CS1)C[NH+](C)[C@H](C)C2=CC=C(C=C2)N3C=NC=N3

DOS

IR

Vibrations