Geometry & MOs

Info

ID:

321769

PubChem CID:

126666959

Reduced:

NO5C12H21 (1)

Stoich.:

AB5C12D21 (1)

Weight, g/mol:

474.162723

ΔHf, kcal/mol:

-272.4

Dipole, Da:

3.29

IP(EA), eV:

 -10.06(0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4S)-2-(2,3-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1CC(C[C@@H]1NC(=O)OC(C)(C)C)O

DOS

IR

Vibrations