Geometry & MOs

Info

ID:

299665

PubChem CID:

117688416

Reduced:

F2O4N5C29H35 (1)

Stoich.:

A2B4C5D29E35 (1)

Weight, g/mol:

511.239496

ΔHf, kcal/mol:

-226.48

Dipole, Da:

7.36

IP(EA), eV:

 -9.29(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-N-[(3S,4R)-3-fluoro-1-propanoylpiperidin-4-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](CC[C@H]1NC(=O)C2=C(NC3=C2N=CN=C3C4=C(C=CC(=C4)C(F)F)OCC5CC5)C)NC(=O)[C@H](C)O

DOS

IR

Vibrations