Geometry & MOs

Info

ID:

180603

PubChem CID:

76659571

Reduced:

SCl2N5O6H39C50 (1)

Stoich.:

AB2C5D6E39F50 (1)

Weight, g/mol:

498.07028

ΔHf, kcal/mol:

-46.9

Dipole, Da:

5.23

IP(EA), eV:

 -9.12(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-bromo-2-[4-[(4-fluorophenyl)methyl]-1,3-dihydropyrrol-2-ylidene]-7-morpholin-4-ylpyrido[1,2-a]pyrimidine-3,4-dione

Drug info:

PubChemData

Smile

CSC1=C(C=CC(=N1)CN2CC3=CC4=C(CC(=O)C(O4)C5=CC=C(C=C5)OCC6=CC(=C(C=C6)Cl)Cl)C=C3CC2C(=O)NC(CC7=CC=C(C=C7)C8=CC=C(C=C8)C#N)C(=O)O)C#N

DOS

IR

Vibrations