Geometry & MOs

Info

ID:

321036

PubChem CID:

126664498

Reduced:

SCl2F2N5O5C30H31 (1)

Stoich.:

AB2C2D5E5F30G31 (1)

Weight, g/mol:

683.154752

ΔHf, kcal/mol:

-209.27

Dipole, Da:

9.13

IP(EA), eV:

 -9.15(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S)-1-(4-chloro-3-fluorophenyl)-1-(5-chloropyridin-3-yl)-3-[2-[2-(2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxopropan-2-yl]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)Cl)F)C5=CC(=CN=C5)Cl)NC(=O)O)S(=O)(=O)C1

DOS

IR

Vibrations