Geometry & MOs

Info

ID:

336606

PubChem CID:

127255613

Reduced:

NSO22C25H45 (1)

Stoich.:

ABC22D25E45 (1)

Weight, g/mol:

495.109609

ΔHf, kcal/mol:

-965.25

Dipole, Da:

5.65

IP(EA), eV:

 -9.3(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

calcium;(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoate;hydrate

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)N[C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O)CO.OS(=O)(=O)O

DOS

IR

Vibrations