Geometry & MOs

Info

ID:	237521
PubChem CID:	92719464
Reduced:	FO4N5C25H26 (1)
Stoich.:	AB4C5D25E26 (1)
Weight, g/mol:	463.201968
ΔH_f, kcal/mol:	-113.7
Dipole, Da:	2.44
IP(EA), eV:	-8.48(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7R)-4-[2-(2-ethylanilino)-2-oxoethyl]-7-(4-fluorophenyl)-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=O)CN2C(=C([C@@H](N3C2=NC=N3)C4=CC=C(C=C4)F)C(=O)OCC)C

DOS

IR

Vibrations