Geometry & MOs

Info

ID:	307359
PubChem CID:	125299679
Reduced:	NOH12C13 (2)
Stoich.:	ABC12D13 (2)
Weight, g/mol:	484.03687
ΔH_f, kcal/mol:	67.08
Dipole, Da:	1.76
IP(EA), eV:	-8.91(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1C(=C2C=CC=CC2=N1)C(C3=C(C(=CC=C3)OC)O)C4=C5C=CC=CC5=N[C@H]4C

DOS

IR

Vibrations