Geometry & MOs

Info

ID:

312333

PubChem CID:

126604324

Reduced:

O2F3N7H28C31 (1)

Stoich.:

A2B3C7D28E31 (1)

Weight, g/mol:

483.181901

ΔHf, kcal/mol:

-55.58

Dipole, Da:

2.01

IP(EA), eV:

 -8.93(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile

Drug info:

PubChemData

Smile

C1CC1CC/C=C(\C#N)/C(=O)N2CC(C[C@H]2CN3C4=NC=NC(=C4C(=N3)C5=C(C=C(C=C5)OC6=CC=CC=C6)F)N)(F)F

DOS

IR

Vibrations