Geometry & MOs

Info

ID:

230104

PubChem CID:

87570198

Reduced:

NaSO3N8H18C32 (1)

Stoich.:

ABC3D8E18F32 (1)

Weight, g/mol:

522.236601

ΔHf, kcal/mol:

86.1

Dipole, Da:

4.79

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.453902

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-3-(2,4-dimethoxyphenyl)-2-[4-[3-[ethyl-(2-methoxyphenoxy)amino]-2-hydroxypropoxy]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=NC4=C5C(=C(N4)N=C6C7=CC=CC=C7C(=N6)N=C8C9=CC=CC=C9C(=N8)N=C2N3)C=CC=C5S(=O)(=O)O.[Na]

DOS

IR

Vibrations