Geometry & MOs

Info

ID:

325891

PubChem CID:

126685454

Reduced:

SF3O4N5C31H34 (1)

Stoich.:

AB3C4D5E31F34 (1)

Weight, g/mol:

648.254847

ΔHf, kcal/mol:

-181.95

Dipole, Da:

4.84

IP(EA), eV:

 -8.98(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-3-(4-chlorophenyl)-4-ethyl-1-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluoroanilino]-1-oxohexan-2-yl]carbamate

Drug info:

PubChemData

Smile

COC1=NC=C(C=C1)[C@H](C2=CC(=C(C=C2)F)F)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CCC4CNC(CCCS(=O)(=O)N4)C#C)N

DOS

IR

Vibrations