Geometry & MOs

Info

ID:	67828
PubChem CID:	46507254
Reduced:	ClOSN3H20C23 (1)
Stoich.:	ABCD3E20F23 (1)
Weight, g/mol:	413.156184
ΔH_f, kcal/mol:	52.06
Dipole, Da:	2.49
IP(EA), eV:	-8.41(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-ethenylphenyl)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=C(C=C3)Cl)CC=C)C4=CC=CC=C4

DOS

IR

Vibrations