Geometry & MOs

Info

ID:

47223

PubChem CID:

10530730

Reduced:

ON3S3C26H26 (1)

Stoich.:

AB3C3D26E26 (1)

Weight, g/mol:

552.248504

ΔHf, kcal/mol:

54.46

Dipole, Da:

7.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.482936

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-(6-acetamidopyridin-3-yl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

CCN\1C(=CS/C1=C\C2=[N+](C(=O)/C(=C/C=C\3/N(C4=C(S3)C=CC5=CC=CC=C54)C)/S2)CC)C

DOS

IR

Vibrations