Geometry & MOs

Info

ID:

321070

PubChem CID:

126664626

Reduced:

ClO2F4N4H9C15 (1)

Stoich.:

AB2C4D4E9F15 (1)

Weight, g/mol:

641.26141

ΔHf, kcal/mol:

-166.86

Dipole, Da:

1.68

IP(EA), eV:

 -9.96(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[4-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoropyridin-3-yl]-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanamide

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1[C@@H](C2=CC(=CN=C2)C(F)(F)F)[C@@H](C(=O)O)N=[N+]=[N-])F)Cl

DOS

IR

Vibrations