Geometry & MOs

Info

ID:

181569

PubChem CID:

76761647

Reduced:

Cl2N4O7C48H48 (1)

Stoich.:

A2B4C7D48E48 (1)

Weight, g/mol:

821.323164

ΔHf, kcal/mol:

-212.21

Dipole, Da:

4.59

IP(EA), eV:

 -8.69(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-[4-[(3-chlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-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

CC1=C(C=CN=C1C)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3CC4=CC5=C(C=C4CN3C(=O)NC6CCCCC6)OC(CO5)C7=CC=C(C=C7)OCC8=CC(=C(C=C8)Cl)Cl

DOS

IR

Vibrations