Geometry & MOs

Info

ID:

299646

PubChem CID:

117688269

Reduced:

F2O4N5C28H33 (1)

Stoich.:

A2B4C5D28E33 (1)

Weight, g/mol:

511.223097

ΔHf, kcal/mol:

-213.22

Dipole, Da:

9.21

IP(EA), eV:

 -9.31(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl] ethyl carbonate

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)OCC2CC2)C3=NC=NC4=C3NC(=C4C(=O)N[C@H]5CC[C@@H]([C@@H](C5)F)NC(=O)[C@H](C)O)C)F

DOS

IR

Vibrations