Geometry & MOs

Info

ID:

312328

PubChem CID:

126604314

Reduced:

Cl2O3N7C33H35 (1)

Stoich.:

A2B3C7D33E35 (1)

Weight, g/mol:

499.213201

ΔHf, kcal/mol:

6.62

Dipole, Da:

2.6

IP(EA), eV:

 -9.24(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile

Drug info:

PubChemData

Smile

CC(C)(C)CC/C=C(\C#N)/C(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC(=C(C=C4)OC5=CC(=C(C=C5)Cl)Cl)OC)N

DOS

IR

Vibrations