Geometry & MOs

Info

ID:

424745

PubChem CID:

135123777

Reduced:

SO5N7C33H41 (1)

Stoich.:

AB5C7D33E41 (1)

Weight, g/mol:

707.250158

ΔHf, kcal/mol:

-120.38

Dipole, Da:

10.16

IP(EA), eV:

 -9.0(-0.98)

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-[5-(trifluoromethyl)pyridin-3-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(CC(=O)NC(C)(C)C(=O)N)C4=C(C5=C(C=C4)N(N=N5)CC)C)C

DOS

IR

Vibrations