Geometry & MOs

Info

ID:

424754

PubChem CID:

135123801

Reduced:

SO5N6C38H46 (1)

Stoich.:

AB5C6D38E46 (1)

Weight, g/mol:

670.304973

ΔHf, kcal/mol:

-106.23

Dipole, Da:

10.74

IP(EA), eV:

 -8.31(-0.9)

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-(1H-imidazol-2-ylmethyl)-2,2-dimethylpropanamide

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=CC=CN(C6=O)C)C

DOS

IR

Vibrations