Geometry & MOs

Info

ID:

222918

PubChem CID:

85333149

Reduced:

SO13C29H38 (1)

Stoich.:

AB13C29D38 (1)

Weight, g/mol:

633.269967

ΔHf, kcal/mol:

-525.34

Dipole, Da:

2.65

IP(EA), eV:

 -9.34(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 6-[[4-[2-[(dimethylamino)methyl]phenyl]phenyl]carbamoyl]-5,7-dioxo-1-(3-pyridin-3-ylphenyl)-3,3a,4,7a-tetrahydro-2H-pyrazolo[4,3-d]pyrimidine-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)SCCOCCOC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O

DOS

IR

Vibrations