Geometry & MOs

Info

ID:	312330
PubChem CID:	126604317
Reduced:	ON3H13C14 (2)
Stoich.:	AB3C13D14 (2)
Weight, g/mol:	483.181901
ΔH_f, kcal/mol:	63.25
Dipole, Da:	8.3
IP(EA), eV:	-8.52(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2R)-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

CC1=C(C2=C(N=CN=C2N1C[C@@H]3CCCN3C(=O)C(=C)C#N)N)C4=CC=C(C=C4)OC5=CC=CC=C5

DOS

IR

Vibrations