Geometry & MOs

Info

ID:	181818
PubChem CID:	76798637
Reduced:	ClO2F6N8H20C22 (1)
Stoich.:	AB2C6D8E20F22 (1)
Weight, g/mol:	415.141117
ΔH_f, kcal/mol:	-255.66
Dipole, Da:	1.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.809438
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)propyl]-6-chloro-1-ethyl-5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CCCC[N+]1=C2C(=NC(=N2)Cl)C(=O)N(C1=O)CCCN3N=C(N=N3)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations