Geometry & MOs

Info

ID:

424543

PubChem CID:

135123064

Reduced:

N3O5C19H27 (1)

Stoich.:

A3B5C19D27 (1)

Weight, g/mol:

711.330185

ΔHf, kcal/mol:

-156.61

Dipole, Da:

6.83

IP(EA), eV:

 -9.35(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(C(C)(C)C(=O)O)OCC2=CN(N=N2)CCOC)CO

DOS

IR

Vibrations