Geometry & MOs

Info

ID:	22294
PubChem CID:	596534
Reduced:	ClON5C16H16 (1)
Stoich.:	ABC5D16E16 (1)
Weight, g/mol:	329.104338
ΔH_f, kcal/mol:	22.98
Dipole, Da:	3.38
IP(EA), eV:	-9.06(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-chlorophenyl)-1-(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1C2=C(CN1C(=O)C=CC3=CC(=CC=C3)Cl)C(=NC(=N2)N)N

DOS

IR

Vibrations