Geometry & MOs

Info

ID:

49831

PubChem CID:

11533931

Reduced:

O7C12H13 (2)

Stoich.:

A7B12C13 (2)

Weight, g/mol:

538.195166

ΔHf, kcal/mol:

-548.12

Dipole, Da:

5.81

IP(EA), eV:

 -9.32(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-2-(4-imidazo[1,2-b]pyridazin-6-ylphenyl)-N,N-dimethyl-4-oxobutanamide;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]4[C@H](CC=C4C(=O)O)C(=CO3)C(=O)O)O)O)O)O

DOS

IR

Vibrations