Geometry & MOs

Info

ID:	191744
PubChem CID:	78183171
Reduced:	P2N5O14C15H24 (1)
Stoich.:	A2B5C14D15E24 (1)
Weight, g/mol:	219.016772
ΔH_f, kcal/mol:	-676.71
Dipole, Da:	2.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767310
Charge, e:	0

Chem-info

IUPAC name:

4,7,8-trioxo-1H-quinoline-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=[N+](C2=NC=NC(=C2N1)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(O4)CO)O)O)O)O

DOS

IR

Vibrations