Geometry & MOs

Info

ID:

321077

PubChem CID:

126664638

Reduced:

ClSN4O5C28H45 (1)

Stoich.:

ABC4D5E28F45 (1)

Weight, g/mol:

699.190531

ΔHf, kcal/mol:

-214.19

Dipole, Da:

8.97

IP(EA), eV:

 -8.6(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-[2-(trifluoromethyl)pyridin-4-yl]propan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CC(C)[C@@H](C1=CC=C(C=C1)Cl)[C@@H](C(=O)N[C@H]2CCCC[C@@H]2CC[C@H]3CN[C@@H]4CCCS(N3C4)(O)O)NC(=O)O

DOS

IR

Vibrations