Geometry & MOs

Info

ID:

424864

PubChem CID:

135124256

Reduced:

SO5N7C35H37 (1)

Stoich.:

AB5C7D35E37 (1)

Weight, g/mol:

630.248521

ΔHf, kcal/mol:

-39.3

Dipole, Da:

10.35

IP(EA), eV:

 -8.68(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-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-(2H-tetrazol-5-yl)propanamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)/C(=C/C(=O)NC4=CN=CC=C4)/C5=CC(=C6C(=C5C)N=NN6CC)OC)C

DOS

IR

Vibrations