Geometry & MOs

Info

ID:

425049

PubChem CID:

135124965

Reduced:

S2N4F5O6H19C22 (1)

Stoich.:

A2B4C5D6E19F22 (1)

Weight, g/mol:

581.213047

ΔHf, kcal/mol:

-337.54

Dipole, Da:

7.54

IP(EA), eV:

 -9.11(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4R)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propanoic acid

Drug info:

PubChemData

Smile

CS(=O)(=O)[C@@]1(CO[C@@](C(=N1)N)(C(F)(F)F)S(=O)(=O)C)C2=C(C=CC(=C2)/C=C(/C3=CN=C(C=N3)OCC#C)\F)F

DOS

IR

Vibrations