Geometry & MOs

Info

ID:

38415

PubChem CID:

8036149

Reduced:

SN3O4C10H16 (1)

Stoich.:

AB3C4D10E16 (1)

Weight, g/mol:

319.108267

ΔHf, kcal/mol:

-29.93

Dipole, Da:

4.35

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753047

Charge, e:

 1

Chem-info

IUPAC name:

6-(2-isoquinolin-2-ium-2-ylacetyl)-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

C[NH+](C)CCNS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]

DOS

IR

Vibrations