Geometry & MOs

Info

ID:

325854

PubChem CID:

126685309

Reduced:

ClSF3N4O5C30H36 (1)

Stoich.:

ABC3D4E5F30G36 (1)

Weight, g/mol:

690.285399

ΔHf, kcal/mol:

-307.02

Dipole, Da:

6.91

IP(EA), eV:

 -9.2(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]phenyl]ethyl]-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

Drug info:

PubChemData

Smile

COC(=O)N[C@@H]([C@H](C1CC(C1)(F)F)C2=CC=C(C=C2)Cl)C(=O)NC3=C(C(=CC=C3)F)CCC4CNC5CCCS(=O)(=O)N4C5

DOS

IR

Vibrations