Geometry & MOs

Info

ID:

321066

PubChem CID:

126664618

Reduced:

F2S2N5O5C30H43 (1)

Stoich.:

A2B2C5D5E30F43 (1)

Weight, g/mol:

663.23384

ΔHf, kcal/mol:

-247.7

Dipole, Da:

8.73

IP(EA), eV:

 -8.5(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S)-1-(3,4-difluorophenyl)-3-[2-[2-(2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(6-methoxypyridin-3-yl)-3-oxopropan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CS(=O)(=O)N1CCC(CC1)[C@H](C2=CC=C(C=C2)F)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)N

DOS

IR

Vibrations