Geometry & MOs

Info

ID:

321049

PubChem CID:

126664574

Reduced:

FO4N6H23C25 (1)

Stoich.:

AB4C6D23E25 (1)

Weight, g/mol:

654.321784

ΔHf, kcal/mol:

-52.79

Dipole, Da:

5.42

IP(EA), eV:

 -9.44(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-[(4R)-2,2-dimethyloxan-4-yl]-3-oxopropan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CC(C)OC1=NC=C(C=N1)[C@H](C2=CC=C(C=C2)F)[C@@H](C(=O)N3C(COC3=O)C4=CC=CC=C4)N=[N+]=[N-]

DOS

IR

Vibrations