Geometry & MOs

Info

ID:

424987

PubChem CID:

135124726

Reduced:

SO5N6C38H46 (1)

Stoich.:

AB5C6D38E46 (1)

Weight, g/mol:

696.30939

ΔHf, kcal/mol:

-103.71

Dipole, Da:

3.12

IP(EA), eV:

 -8.46(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(C2=CC=CC=C2O1)(O)O)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)NC(=O)C6=CN(C(=O)C=C6)C)C

DOS

IR

Vibrations