Geometry & MOs

Info

ID:	67827
PubChem CID:	46507253
Reduced:	ClOSN3H20C23 (1)
Stoich.:	ABCD3E20F23 (1)
Weight, g/mol:	421.101561
ΔH_f, kcal/mol:	51.91
Dipole, Da:	2.3
IP(EA), eV:	-8.41(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-prop-2-enylpyrrolo[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations