Geometry & MOs

Info

ID:

424936

PubChem CID:

135124499

Reduced:

INSF3H17C18 (1)

Stoich.:

ABCD3E17F18 (1)

Weight, g/mol:

617.153339

ΔHf, kcal/mol:

-100.5

Dipole, Da:

6.21

IP(EA), eV:

 -8.66(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC2=C(C=C(C=C2)C(F)(F)F)SN(C1)CC3=CC(=CC=C3)I

DOS

IR

Vibrations