Geometry & MOs

Info

ID:

321079

PubChem CID:

126664646

Reduced:

ClSF3N4O5C29H36 (1)

Stoich.:

ABC3D4E5F29G36 (1)

Weight, g/mol:

638.234112

ΔHf, kcal/mol:

-312.98

Dipole, Da:

3.19

IP(EA), eV:

 -8.44(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

C1CC2CN(C(CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@H](C4CC(C4)(F)F)C5=CC=C(C=C5)Cl)NC(=O)O)S(C1)(O)O

DOS

IR

Vibrations