Geometry & MOs

Info

ID:

237501

PubChem CID:

92719402

Reduced:

FO3N6C28H31 (1)

Stoich.:

AB3C6D28E31 (1)

Weight, g/mol:

446.206639

ΔHf, kcal/mol:

-72.08

Dipole, Da:

2.02

IP(EA), eV:

 -8.78(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (7S)-5-methyl-7-(4-methylphenyl)-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(C2=NC=NN2[C@H]1C3=CC=C(C=C3)C)CC(=O)N4CCN(CC4)C5=CC=C(C=C5)F)C

DOS

IR

Vibrations