Geometry & MOs

Info

ID:

424698

PubChem CID:

135123657

Reduced:

SO5N8C40H50 (1)

Stoich.:

AB5C8D40E50 (1)

Weight, g/mol:

752.346838

ΔHf, kcal/mol:

-83.51

Dipole, Da:

6.0

IP(EA), eV:

 -8.27(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[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]-2-morpholin-4-ylpyrimidine-5-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(N=C6)N7CCOCC7)C

DOS

IR

Vibrations