Geometry & MOs

Info

ID:

424898

PubChem CID:

135124369

Reduced:

N3O4C21H25 (1)

Stoich.:

A3B4C21D25 (1)

Weight, g/mol:

616.15809

ΔHf, kcal/mol:

-104.98

Dipole, Da:

4.44

IP(EA), eV:

 -8.85(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-chloro-4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C(=C2N=N1)C)[C@H](CC(=O)O)C3=CC(=C(C=C3)C)CO)OC

DOS

IR

Vibrations