Geometry & MOs

Info

ID:

237525

PubChem CID:

92719488

Reduced:

F3O3N5H20C23 (1)

Stoich.:

A3B3C5D20E23 (1)

Weight, g/mol:

456.137988

ΔHf, kcal/mol:

-157.85

Dipole, Da:

3.48

IP(EA), eV:

 -9.4(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (7R)-7-(4-fluorophenyl)-5-methyl-4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-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)F)CC(=O)NC4=CC(=C(C=C4)F)F)C

DOS

IR

Vibrations