Geometry & MOs

Info

ID:	307367
PubChem CID:	125299689
Reduced:	ClN3O3H26C29 (1)
Stoich.:	AB3C3D26E29 (1)
Weight, g/mol:	484.03687
ΔH_f, kcal/mol:	-9.05
Dipole, Da:	1.61
IP(EA), eV:	-8.91(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR)-7-(4-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4aH-thieno[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@]12[C@H]3C(=C4C=CC=CC4=N3)[C@H](CN1C(=O)CN(C2=O)CC5=CC=C(C=C5)OC)C6=CC=CC=C6Cl

DOS

IR

Vibrations