Geometry & MOs

Info

ID:

424579

PubChem CID:

135123212

Reduced:

SO4N7C32H43 (1)

Stoich.:

AB4C7D32E43 (1)

Weight, g/mol:

543.215155

ΔHf, kcal/mol:

-67.33

Dipole, Da:

5.36

IP(EA), eV:

 -8.61(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid

Drug info:

PubChemData

Smile

CCC1CN(S(C2=C(O1)N=CC=C2)(O)O)CC3=C(C=CC(=C3)C(CC(=O)NCCNC)C4=C(C5=C(C=C4)N(N=N5)CC)C)C

DOS

IR

Vibrations