Geometry & MOs

Info

ID:

181568

PubChem CID:

76761387

Reduced:

N3O5C26H29 (1)

Stoich.:

A3B5C26D29 (1)

Weight, g/mol:

862.290005

ΔHf, kcal/mol:

-98.42

Dipole, Da:

7.55

IP(EA), eV:

 -8.78(-1.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[7-(cyclohexylcarbamoyl)-3-[4-[(3,4-dichlorophenyl)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

CCC1(C2C=C3C4=NC5=CC=CC=C5C=C4CN3C(=O)C2COC1=O)OC(=O)CNC(C)(C)C

DOS

IR

Vibrations