Geometry & MOs

Info

ID:

219385

PubChem CID:

85148345

Reduced:

FO3N6C25H26 (1)

Stoich.:

AB3C6D25E26 (1)

Weight, g/mol:

478.210387

ΔHf, kcal/mol:

-77.78

Dipole, Da:

7.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.799015

Charge, e:

 0

Chem-info

IUPAC name:

2-hydroxy-5-[1-hydroxy-2-[2-[3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]benzamide

Drug info:

PubChemData

Smile

CCCC[N+]1=C2C(=NC(=N2)CC3=C(C=C(C=C3)N)NC(=O)C)C(=O)N(C1=O)CC4=CC=CC=C4F

DOS

IR

Vibrations