Geometry & MOs

Info

ID:

10870

PubChem CID:

108594

Reduced:

NOC14H20 (1)

Stoich.:

ABC14D20 (1)

Weight, g/mol:

218.154489

ΔHf, kcal/mol:

-19.06

Dipole, Da:

2.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757547

Charge, e:

 1

Chem-info

IUPAC name:

3-hexyl-2-methyl-1,3-benzoxazol-3-ium

Drug info:

PubChemData

Smile

CCCCCC[N+]1=C(OC2=CC=CC=C21)C

DOS

IR

Vibrations