Geometry & MOs

Info

ID:

396853

PubChem CID:

135029345

Reduced:

IN4H41C50 (1)

Stoich.:

AB4C41D50 (1)

Weight, g/mol:

341.118257

ΔHf, kcal/mol:

254.44

Dipole, Da:

5.84

IP(EA), eV:

 -8.88(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[(1S)-2-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxan-4-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2[C@@H]([C@H](N=C2C3=C(C(=CC=C3)C4=N[C@@H]([C@H](N4CC5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7)I)C8=CC=CC=C8)C9=CC=CC=C9

DOS

IR

Vibrations