Geometry & MOs

Info

ID:

49866

PubChem CID:

11534045

Reduced:

FN3O6C29H42 (1)

Stoich.:

AB3C6D29E42 (1)

Weight, g/mol:

547.123416

ΔHf, kcal/mol:

-302.92

Dipole, Da:

4.77

IP(EA), eV:

 -9.2(0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-oxobutanamide

Drug info:

PubChemData

Smile

CC(C)C1=C(C(=NN1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)F)O)O)CC3=CC=C(C=C3)CCCC(=O)N4CCCCCC4

DOS

IR

Vibrations