Geometry & MOs

Info

ID:

321089

PubChem CID:

126664695

Reduced:

SF4N4O5C31H32 (1)

Stoich.:

AB4C4D5E31F32 (1)

Weight, g/mol:

642.249904

ΔHf, kcal/mol:

-299.2

Dipole, Da:

7.84

IP(EA), eV:

 -9.1(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S)-1-[4,4-difluoro-1-(4-fluorophenyl)cyclohexyl]-2-[2-[2-[(9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations