Geometry & MOs

Info

ID:

147241

PubChem CID:

53786895

Reduced:

ON6H17C19 (1)

Stoich.:

AB6C17D19 (1)

Weight, g/mol:

467.210801

ΔHf, kcal/mol:

188.33

Dipole, Da:

4.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.140966

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoate

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)C3=NC=C[N+]3(CC4=CN=CN42)C5=NC(=NO5)C6CC6

DOS

IR

Vibrations