Geometry & MOs

Info

ID:	67826
PubChem CID:	46507251
Reduced:	ClO2N4C21H21 (1)
Stoich.:	AB2C4D21E21 (1)
Weight, g/mol:	421.101561
ΔH_f, kcal/mol:	-10.34
Dipole, Da:	6.4
IP(EA), eV:	-8.64(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=NC2=CC=CC=C2N=C1N3CCC(CC3)C(=O)NC4=CC=C(C=C4)Cl

DOS

IR

Vibrations