Geometry & MOs

Info

ID:

320995

PubChem CID:

126664372

Reduced:

SF3N4O6C32H41 (1)

Stoich.:

AB3C4D6E32F41 (1)

Weight, g/mol:

582.300655

ΔHf, kcal/mol:

-350.77

Dipole, Da:

7.77

IP(EA), eV:

 -9.53(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-3-(oxan-4-yl)propanamide

Drug info:

PubChemData

Smile

CC1(CC(CCO1)[C@H](C2=CC=C(C=C2)F)[C@@H](C(=O)NC3=C(C(=C(C=C3)F)F)CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5)NC(=O)O)C

DOS

IR

Vibrations