Geometry & MOs

Info

ID:	245055
PubChem CID:	99432264
Reduced:	SO3N4C22H22 (1)
Stoich.:	AB3C4D22E22 (1)
Weight, g/mol:	425.915
ΔH_f, kcal/mol:	-20.13
Dipole, Da:	12.01
IP(EA), eV:	-8.85(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-5-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CCN(C1)C2=NN=C(C=C2)C(=O)OCC(=O)N[C@H](C3=CC=CC=C3)C4=CC=CS4

DOS

IR

Vibrations