Geometry & MOs

Info

ID:	150963
PubChem CID:	53790660
Reduced:	NSO5C12H13 (1)
Stoich.:	ABC5D12E13 (1)
Weight, g/mol:	194.116761
ΔH_f, kcal/mol:	-164.69
Dipole, Da:	7.69
IP(EA), eV:	-9.33(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3a,4,5,8,9,10,10a,10b-octahydro-1H-pyrido[2,1-f]purin-7-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C=CC(=O)O)OC(=O)[C@H](CS)N)O

DOS

IR

Vibrations