Geometry & MOs

Info

ID:

233310

PubChem CID:

89649952

Reduced:

ClS2N3O5F6H30C31 (1)

Stoich.:

AB2C3D5E6F30G31 (1)

Weight, g/mol:

410.220557

ΔHf, kcal/mol:

-443.07

Dipole, Da:

5.25

IP(EA), eV:

 -9.08(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]-3-ethylpent-1-yn-3-ol

Drug info:

PubChemData

Smile

CCC[C@@H]1[C@@](CCCN1C(=O)C2=C(C=CC=N2)C(F)(F)F)(C(=O)C3CC4=C(C(N3)CCC(=O)O)SC(=C4)Cl)OC5=CSC(=C5)C(F)(F)F

DOS

IR

Vibrations