Geometry & MOs

Info

ID:

424857

PubChem CID:

135124215

Reduced:

SO4N8C40H48 (1)

Stoich.:

AB4C8D40E48 (1)

Weight, g/mol:

670.268588

ΔHf, kcal/mol:

-41.44

Dipole, Da:

7.7

IP(EA), eV:

 -8.97(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(2-methoxypyrimidin-5-yl)propanamide

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=CN=C(N=C6)N7CCCC7)C

DOS

IR

Vibrations