Geometry & MOs

Info

ID:

320952

PubChem CID:

126664289

Reduced:

ClFSN4O4C28H36 (1)

Stoich.:

ABCD4E4F28G36 (1)

Weight, g/mol:

620.284398

ΔHf, kcal/mol:

-162.26

Dipole, Da:

9.19

IP(EA), eV:

 -8.91(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2CN([C@H](CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H](C4(CCOCC4)C5=CC=C(C=C5)Cl)N)S(=O)(=O)C1

DOS

IR

Vibrations