Geometry & MOs

Info

ID:	312338
PubChem CID:	126604332
Reduced:	N3C24H31 (1)
Stoich.:	A3B24C31 (1)
Weight, g/mol:	501.172479
ΔH_f, kcal/mol:	42.68
Dipole, Da:	4.53
IP(EA), eV:	-7.97(0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)N1C=CC2=C(C=CC=C21)CC(C)N3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations