Geometry & MOs

Info

ID:	424458
PubChem CID:	135122746
Reduced:	FON2C11H17 (1)
Stoich.:	ABC2D11E17 (1)
Weight, g/mol:	584.230471
ΔH_f, kcal/mol:	-76.25
Dipole, Da:	2.49
IP(EA), eV:	-9.2(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[[1-(oxetan-3-yl)triazol-4-yl]methoxy]propanoic acid

Drug info:

PubChemData

Smile

CC(C)C(CNCC1=C(C=CC=N1)F)O

DOS

IR

Vibrations