Geometry & MOs

Info

ID:	49424
PubChem CID:	11533005
Reduced:	BrSN2O3C22H23 (1)
Stoich.:	ABC2D3E22F23 (1)
Weight, g/mol:	475.150761
ΔH_f, kcal/mol:	-59.54
Dipole, Da:	5.23
IP(EA), eV:	-7.93(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-phenyl-1-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)Br)S(=O)(=O)C2CCN3C4=C(CCNCC4)C5=C3C2=CC=C5

DOS

IR

Vibrations