Geometry & MOs

Info

ID:

181571

PubChem CID:

76761649

Reduced:

Cl2N4O7H40C47 (1)

Stoich.:

A2B4C7D40E47 (1)

Weight, g/mol:

812.378515

ΔHf, kcal/mol:

-151.67

Dipole, Da:

9.53

IP(EA), eV:

 -8.71(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3-[4-[(4-methylcyclohexyl)methoxy]phenyl]-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)C6=CC=CC=N6)OC(CO5)C7=CC=C(C=C7)OCC8=CC(=C(C=C8)Cl)Cl

DOS

IR

Vibrations