Geometry & MOs

Info

ID:

80058

PubChem CID:

49832525

Reduced:

NSO9C38H59 (1)

Stoich.:

ABC9D38E59 (1)

Weight, g/mol:

520.144376

ΔHf, kcal/mol:

-457.47

Dipole, Da:

8.58

IP(EA), eV:

 -9.0(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)NCCS[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O

DOS

IR

Vibrations