Geometry & MOs

Info

ID:

424654

PubChem CID:

135123511

Reduced:

O2N3C11H15 (1)

Stoich.:

A2B3C11D15 (1)

Weight, g/mol:

681.31962

ΔHf, kcal/mol:

-39.58

Dipole, Da:

4.33

IP(EA), eV:

 -9.44(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COCC1=NC=C2C(=C1)CC[C@@H](C(=O)N2)N

DOS

IR

Vibrations