Geometry & MOs

Info

ID:

425526

PubChem CID:

135126623

Reduced:

SO4N6C31H36 (1)

Stoich.:

AB4C6D31E36 (1)

Weight, g/mol:

588.251875

ΔHf, kcal/mol:

-45.0

Dipole, Da:

5.77

IP(EA), eV:

 -8.93(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-ethyl-2-[[5-[(1S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-isocyanato-2-methylpropyl]-2-methylphenyl]methyl]-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)N=C=O)C

DOS

IR

Vibrations