Geometry & MOs

Info

ID:	18262
PubChem CID:	539280
Reduced:	ClON5H12C13 (1)
Stoich.:	ABC5D12E13 (1)
Weight, g/mol:	289.073038
ΔH_f, kcal/mol:	23.67
Dipole, Da:	4.56
IP(EA), eV:	-9.19(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4-diamino-6-[(3-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1C2=C(C(=O)N1CC3=CC(=CC=C3)Cl)N=C(N=C2N)N

DOS

IR

Vibrations