Geometry & MOs

Info

ID:

321017

PubChem CID:

126664436

Reduced:

ClSO4N5C30H44 (1)

Stoich.:

ABC4D5E30F44 (1)

Weight, g/mol:

520.140354

ΔHf, kcal/mol:

-129.23

Dipole, Da:

4.06

IP(EA), eV:

 -8.54(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]pyridin-4-yl]ethynyl]-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

Drug info:

PubChemData

Smile

COC1=NC=C(C=C1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)N[C@H]3CCCC[C@@H]3CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)N

DOS

IR

Vibrations