Geometry & MOs

Info

ID:	28848
PubChem CID:	830028
Reduced:	O2N5C17H21 (1)
Stoich.:	A2B5C17D21 (1)
Weight, g/mol:	251.065454
ΔH_f, kcal/mol:	-29.23
Dipole, Da:	4.72
IP(EA), eV:	-8.91(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(dihydroxyamino)phenyl]-1-hydroxy-6-imino-2H-1,2,4-triazin-5-one

Drug info:

PubChemData

Smile

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N(C)C)CCC3=CC=CC=C3

DOS

IR

Vibrations