Geometry & MOs

Info

ID:	315431
PubChem CID:	126626488
Reduced:	NSC8H13 (1)
Stoich.:	ABC8D13 (1)
Weight, g/mol:	479.206973
ΔH_f, kcal/mol:	42.89
Dipole, Da:	1.48
IP(EA), eV:	-8.37(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)/C(=N/SC=C)/C=C

DOS

IR

Vibrations