Geometry & MOs

Info

ID:

169264

PubChem CID:

75081841

Reduced:

SN3O7C33H43 (1)

Stoich.:

AB3C7D33E43 (1)

Weight, g/mol:

671.40467

ΔHf, kcal/mol:

-250.85

Dipole, Da:

5.77

IP(EA), eV:

 -9.17(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-3-N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-3-N-methylbenzene-1,3-dicarboxamide

Drug info:

PubChemData

Smile

CCN(C)C(=O)C1=CC(=CC(=C1)C(=O)NC(CC2=CC=CC=C2)C(CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)OC)O)OC

DOS

IR

Vibrations