Geometry & MOs

Info

ID:

425027

PubChem CID:

135124905

Reduced:

ClO2N5C19H20 (1)

Stoich.:

AB2C5D19E20 (1)

Weight, g/mol:

569.176661

ΔHf, kcal/mol:

23.99

Dipole, Da:

10.62

IP(EA), eV:

 -9.42(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C(=O)O)C2CC2C3=CN(N=N3)C)C4=CC=CC(=C4)C(C)Cl

DOS

IR

Vibrations