Geometry & MOs

Info

ID:	237513
PubChem CID:	92719445
Reduced:	F2O3N5H21C23 (1)
Stoich.:	A2B3C5D21E23 (1)
Weight, g/mol:	453.161246
ΔH_f, kcal/mol:	-111.77
Dipole, Da:	1.58
IP(EA), eV:	-9.3(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7S)-4-[2-(2-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)F)CC(=O)NC4=CC=CC=C4F)C

DOS

IR

Vibrations