Geometry & MOs

Info

ID:

424863

PubChem CID:

135124253

Reduced:

ClSO2N5C17H18 (1)

Stoich.:

ABC2D5E17F18 (1)

Weight, g/mol:

667.257688

ΔHf, kcal/mol:

7.33

Dipole, Da:

1.72

IP(EA), eV:

 -8.59(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-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-7-methoxy-4-methylbenzotriazol-5-yl)-N-pyridin-3-ylprop-2-enamide

Drug info:

PubChemData

Smile

CSC1=C(C=CC(=C1)NC2=NN(C=C2C(=O)N)[C@H]3COCC[C@@H]3C#N)Cl

DOS

IR

Vibrations