Geometry & MOs

Info

ID:	424534
PubChem CID:	135123043
Reduced:	SN2C9H12 (1)
Stoich.:	AB2C9D12 (1)
Weight, g/mol:	556.235556
ΔH_f, kcal/mol:	26.95
Dipole, Da:	1.31
IP(EA), eV:	-8.56(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1lambda6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

C[C@H]1CC2=C(C=CC=N2)SNC1

DOS

IR

Vibrations