Geometry & MOs

Info

ID:

41910

PubChem CID:

8147804

Reduced:

NO5H16C19 (1)

Stoich.:

AB5C16D19 (1)

Weight, g/mol:

339.110673

ΔHf, kcal/mol:

-67.18

Dipole, Da:

3.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.159627

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-(1,3-benzoxazol-2-yl)-4-(2,3-dimethoxyphenyl)but-3-enoic acid

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OC)/C=C(\CC(=O)[O-])/C2=NC3=CC=CC=C3O2

DOS

IR

Vibrations