Geometry & MOs

Info

ID:	18350
PubChem CID:	539800
Reduced:	OCl2N5H13C15 (1)
Stoich.:	AB2C5D13E15 (1)
Weight, g/mol:	349.049715
ΔH_f, kcal/mol:	21.62
Dipole, Da:	2.8
IP(EA), eV:	-9.03(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C2=C(CN1C(=O)C=CC3=C(C=C(C=C3)Cl)Cl)N=C(N=C2N)N

DOS

IR

Vibrations