Geometry & MOs

Info

ID:

237500

PubChem CID:

92719395

Reduced:

O3N5C26H29 (1)

Stoich.:

A3B5C26D29 (1)

Weight, g/mol:

518.244167

ΔHf, kcal/mol:

-41.61

Dipole, Da:

1.73

IP(EA), eV:

 -9.05(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (7S)-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-7-(4-methylphenyl)-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)NCC4=CC=CC=C4C)C

DOS

IR

Vibrations