Geometry & MOs

Info

ID:

325873

PubChem CID:

126685361

Reduced:

ClFSN4O6C34H44 (1)

Stoich.:

ABCD4E6F34G44 (1)

Weight, g/mol:

696.316841

ΔHf, kcal/mol:

-259.42

Dipole, Da:

6.98

IP(EA), eV:

 -9.26(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1R,2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-[2-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

COC(=O)N[C@@H]([C@H](CCC1CCCCO1)C2=CC=C(C=C2)Cl)C(=O)NC3=C(C(=CC=C3)F)CCC4CNC(CCCS(=O)(=O)N4)C#C

DOS

IR

Vibrations