Geometry & MOs

Info

ID:

321679

PubChem CID:

126666784

Reduced:

ClO3N7C18H24 (1)

Stoich.:

AB3C7D18E24 (1)

Weight, g/mol:

503.189272

ΔHf, kcal/mol:

-29.96

Dipole, Da:

4.75

IP(EA), eV:

 -9.7(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

CN(CC1CC=CN=C1Cl)C(=O)C2=NNC3=NC=NC(C23)N[C@@H]4CC[C@H]([C@H]4O)O

DOS

IR

Vibrations