Geometry & MOs

Info

ID:

192207

PubChem CID:

78244460

Reduced:

ClNO6H19C22 (1)

Stoich.:

ABC6D19E22 (1)

Weight, g/mol:

514.186577

ΔHf, kcal/mol:

-204.3

Dipole, Da:

8.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.761410

Charge, e:

 1

Chem-info

IUPAC name:

methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-9-yl]-3-phenylpropanoate

Drug info:

PubChemData

Smile

CC1=C(C(=O)OC2=C1C=CC(=C2)OC)CC(=O)NC(CC3=CC=C(C=C3)Cl)C(=O)[O-]

DOS

IR

Vibrations