Geometry & MOs

Info

ID:	308425
PubChem CID:	125327808
Reduced:	ClSN5O5H20C21 (1)
Stoich.:	ABC5D5E20F21 (1)
Weight, g/mol:	501.05105
ΔH_f, kcal/mol:	-108.94
Dipole, Da:	4.16
IP(EA), eV:	-8.92(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-methylphenyl)-7-phenyl-2H-pyrrolo[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)N[C@@H]2C(=NC(=NC2=O)SCC(=O)NC3=CC(=CC=C3)Cl)N)OC

DOS

IR

Vibrations