Geometry & MOs

Info

ID:

232466

PubChem CID:

87576244

Reduced:

FO6N9H44C50 (1)

Stoich.:

AB6C9D44E50 (1)

Weight, g/mol:

559.165423

ΔHf, kcal/mol:

48.97

Dipole, Da:

8.14

IP(EA), eV:

 -8.87(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] (2R)-2-hydroxy-2-phenylacetate

Drug info:

PubChemData

Smile

CN(C)CC1=C2C(=CC=C1)NC(=N2)C(=O)C3=CC(=NC=C3)C4=CN=CC5=CC=CC=C54.COC1=C(C(=CC=C1)F)C2=[N+](C=CC(=C2)C(=O)C3=NC4=C(N3)C=C(C=C4)C[N+]5(CCOCC5)[O-])[O-]

DOS

IR

Vibrations