Geometry & MOs

Info

ID:	165414
PubChem CID:	74547229
Reduced:	O4N6C10H11 (1)
Stoich.:	A4B6C10D11 (1)
Weight, g/mol:	217.015727
ΔH_f, kcal/mol:	53.17
Dipole, Da:	5.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765617
Charge, e:	0

Chem-info

IUPAC name:

2-[(3,5-dioxo-6H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C=NNC2C(=O)NC(NN2)[O-])[N+](=O)[O-]

DOS

IR

Vibrations