Geometry & MOs

Info

ID:

237526

PubChem CID:

92719489

Reduced:

FSO3N6C21H21 (1)

Stoich.:

ABC3D6E21F21 (1)

Weight, g/mol:

456.137988

ΔHf, kcal/mol:

-57.12

Dipole, Da:

2.06

IP(EA), eV:

 -9.19(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (7R)-7-(4-fluorophenyl)-5-methyl-4-[2-[(5-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=NC(=CS4)C)C

DOS

IR

Vibrations