Geometry & MOs

Info

ID:	126781
PubChem CID:	50978372
Reduced:	F2N3O4C15H15 (1)
Stoich.:	A2B3C4D15E15 (1)
Weight, g/mol:	300.125612
ΔH_f, kcal/mol:	-228.96
Dipole, Da:	3.04
IP(EA), eV:	-9.38(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoate

Drug info:

PubChemData

Smile

C1CN2C(CN1CC3=CC4=C(C=C3)OC(O4)(F)F)C(=O)NCC2=O

DOS

IR

Vibrations