Geometry & MOs

Info

ID:	237511
PubChem CID:	92719436
Reduced:	O4N5C26H29 (1)
Stoich.:	A4B5C26D29 (1)
Weight, g/mol:	453.161246
ΔH_f, kcal/mol:	-73.58
Dipole, Da:	1.09
IP(EA), eV:	-8.88(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7R)-4-[2-(4-fluoroanilino)-2-oxoethyl]-7-(4-fluorophenyl)-5-methyl-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=C4)OC)C

DOS

IR

Vibrations