Geometry & MOs

Info

ID:

424833

PubChem CID:

135124135

Reduced:

SO5N6C33H44 (1)

Stoich.:

AB5C6D33E44 (1)

Weight, g/mol:

636.30939

ΔHf, kcal/mol:

-118.5

Dipole, Da:

7.18

IP(EA), eV:

 -8.36(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations