Geometry & MOs

Info

ID:

321045

PubChem CID:

126664536

Reduced:

ClSN4O5C33H55 (1)

Stoich.:

ABC4D5E33F55 (1)

Weight, g/mol:

584.279919

ΔHf, kcal/mol:

-221.84

Dipole, Da:

4.39

IP(EA), eV:

 -8.36(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R)-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(CC(CCO1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)N(CCOC)[C@H]3CCC[C@@H]3CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)N)C

DOS

IR

Vibrations