Geometry & MOs

Info

ID:

190625

PubChem CID:

78032943

Reduced:

FN4O5C45H55 (1)

Stoich.:

AB4C5D45E55 (1)

Weight, g/mol:

606.249665

ΔHf, kcal/mol:

-188.42

Dipole, Da:

6.69

IP(EA), eV:

 -8.26(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[1-(2-hydroxyacetyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

Drug info:

PubChemData

Smile

CCC1=CC2CC(C3=C(CCN(C2)C1)C4=C(N3)C=CC(=C4)F)(C)C5=CC6=C(C=C5C)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C

DOS

IR

Vibrations