Geometry & MOs

Info

ID:

424753

PubChem CID:

135123799

Reduced:

SN2F3O4H27C28 (1)

Stoich.:

AB2C3D4E27F28 (1)

Weight, g/mol:

698.32504

ΔHf, kcal/mol:

-251.68

Dipole, Da:

8.76

IP(EA), eV:

 -9.5(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-1-methyl-2-oxopyridine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1CC2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)N(C1)C3CCC4=C3C=CC=C4N5C=CC(=C5C6CC6)C(=O)O

DOS

IR

Vibrations