Geometry & MOs

Info

ID:

181570

PubChem CID:

76761648

Reduced:

ClN3O6H48C50 (1)

Stoich.:

AB3C6D48E50 (1)

Weight, g/mol:

842.227405

ΔHf, kcal/mol:

-122.4

Dipole, Da:

3.24

IP(EA), eV:

 -8.57(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridine-2-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethylpyridin-4-yl)phenyl]propanoic acid

Drug info:

PubChemData

Smile

CCC(C1=CC=CC=C1)N2CC3=CC4=C(C=C3CC2C(=O)NC(CC5=CC=C(C=C5)C6=C(C(=NC=C6)C)C)C(=O)O)OCC(O4)C7=CC=C(C=C7)OCC8=CC(=CC=C8)Cl

DOS

IR

Vibrations