Geometry & MOs

Info

ID:

312339

PubChem CID:

126604342

Reduced:

F2O2N7H21C26 (1)

Stoich.:

A2B2C7D21E26 (1)

Weight, g/mol:

501.172479

ΔHf, kcal/mol:

6.75

Dipole, Da:

5.92

IP(EA), eV:

 -8.96(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2R)-2-[[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile

Drug info:

PubChemData

Smile

C=C(C#N)C(=O)N1CCC[C@@H]1CN2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=C(C(=CC=C5)F)F)N

DOS

IR

Vibrations