Geometry & MOs

Info

ID:

181573

PubChem CID:

76761651

Reduced:

Cl2S2N5O8H49C51 (1)

Stoich.:

A2B2C5D8E49F51 (1)

Weight, g/mol:

747.190291

ΔHf, kcal/mol:

-193.03

Dipole, Da:

3.02

IP(EA), eV:

 -8.5(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]quinoline-8-carbonyl]amino]propanoate

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)NCCC(C)(C)C)S(=O)(=O)N2CC3=CC4=C(C=C3CC2C(=O)NC(CC5=CC=C(C=C5)C6=CC=C(C=C6)C#N)C(=O)O)OCC(O4)C7=CC=C(C=C7)OCC8=CC(=C(C=C8)Cl)Cl

DOS

IR

Vibrations