Geometry & MOs

Info

ID:	49777
PubChem CID:	11533815
Reduced:	NSi2O4C29H45 (1)
Stoich.:	AB2C4D29E45 (1)
Weight, g/mol:	527.07168
ΔH_f, kcal/mol:	-221.8
Dipole, Da:	2.58
IP(EA), eV:	-8.18(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-4-[4-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine

Drug info:

PubChemData

Smile

C[C@@H]([C@H]([C@H](/C=C/[Si](C)(C)C1=CC=CC=C1)NC2=CC=C(C=C2)OC)C(=O)OC)O[Si](C)(C)C(C)(C)C

DOS

IR

Vibrations