Geometry & MOs

Info

ID:	237518
PubChem CID:	92719452
Reduced:	FO3N5C25H26 (1)
Stoich.:	AB3C5D25E26 (1)
Weight, g/mol:	469.131695
ΔH_f, kcal/mol:	-85.15
Dipole, Da:	1.8
IP(EA), eV:	-9.06(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7S)-4-[2-(4-chloroanilino)-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=C(C=C(C=C4)C)C)C

DOS

IR

Vibrations