Geometry & MOs

Info

ID:

10973

PubChem CID:

109496

Reduced:

NO3C11H12 (1)

Stoich.:

AB3C11D12 (1)

Weight, g/mol:

206.081718

ΔHf, kcal/mol:

-89.78

Dipole, Da:

2.87

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.848657

Charge, e:

 1

Chem-info

IUPAC name:

3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propanoic acid

Drug info:

PubChemData

Smile

CC1=[N+](C2=CC=CC=C2O1)CCC(=O)O

DOS

IR

Vibrations