Geometry & MOs

Info

ID:

168478

PubChem CID:

74974630

Reduced:

O3C26H32 (1)

Stoich.:

A3B26C32 (1)

Weight, g/mol:

815.275368

ΔHf, kcal/mol:

-107.41

Dipole, Da:

4.88

IP(EA), eV:

 -9.33(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1C(CC(=CC1=O)C=CC2C(=CCCC2(C)C)C)C3=CC=CC=C3

DOS

IR

Vibrations