Geometry & MOs

Info

ID:

214866

PubChem CID:

85083767

Reduced:

SN2O2F3C28H30 (1)

Stoich.:

AB2C2D3E28F30 (1)

Weight, g/mol:

628.279804

ΔHf, kcal/mol:

-116.0

Dipole, Da:

14.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.785302

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-phenyl-1H-imidazole-5-carboxamide

Drug info:

PubChemData

Smile

C1C[N+]2(CCC1C(C2)OC(=O)N(CC3=CC=CS3)CC4=CC(=C(C=C4F)F)F)CCC5=CC=CC=C5

DOS

IR

Vibrations