Geometry & MOs

Info

ID:

424691

PubChem CID:

135123635

Reduced:

SO5N6C35H40 (1)

Stoich.:

AB5C6D35E40 (1)

Weight, g/mol:

672.255246

ΔHf, kcal/mol:

-47.68

Dipole, Da:

10.12

IP(EA), eV:

 -9.02(-0.73)

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]-1,2-thiazole-5-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)NC(=O)C6=CC=NO6)C

DOS

IR

Vibrations