Geometry & MOs

Info

ID:

320957

PubChem CID:

126664294

Reduced:

ClSO3F4N7C28H34 (1)

Stoich.:

ABC3D4E7F28G34 (1)

Weight, g/mol:

681.204431

ΔHf, kcal/mol:

-218.33

Dipole, Da:

10.38

IP(EA), eV:

 -8.55(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[2-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-oxo-3-[5-(trifluoromethyl)pyridin-2-yl]propan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C(F)(F)F)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=CN=CC(=C3CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)F)N

DOS

IR

Vibrations