Geometry & MOs

Info

ID:	341802
PubChem CID:	127264495
Reduced:	NNaO5H22C25 (1)
Stoich.:	ABC5D22E25 (1)
Weight, g/mol:	165.053826
ΔH_f, kcal/mol:	-117.66
Dipole, Da:	24.04
IP(EA), eV:	-7.83(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-hydroxy-2,4-dihydro-1,2,4-benzotriazin-3-one

Drug info:

PubChemData

Smile

COC1=C(C2=C(CN([C@@H](C2)C(=O)[O-])C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)O.[Na+]

DOS

IR

Vibrations