Geometry & MOs

Info

ID:	67829
PubChem CID:	46507255
Reduced:	OSN3H23C25 (1)
Stoich.:	ABC3D23E25 (1)
Weight, g/mol:	445.182398
ΔH_f, kcal/mol:	75.81
Dipole, Da:	0.28
IP(EA), eV:	-8.32(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxypropyl)-5-methyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CN1C=C(C2=C1C(=O)N(C(=N2)SCC3=CC=C(C=C3)C=C)CC=C)C4=CC=CC=C4

DOS

IR

Vibrations