Geometry & MOs

Info

ID:

321076

PubChem CID:

126664637

Reduced:

ClFSN4O6C32H42 (1)

Stoich.:

ABCD4E6F32G42 (1)

Weight, g/mol:

584.279919

ΔHf, kcal/mol:

-259.52

Dipole, Da:

4.43

IP(EA), eV:

 -9.08(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(C[C@H](CCO1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CC[C@H]4CNC5CCCS(=O)(=O)N4C5)NC(=O)O)C

DOS

IR

Vibrations