Geometry & MOs

Info

ID:

321520

PubChem CID:

126666512

Reduced:

S3N18O31C82H113 (1)

Stoich.:

A3B18C31D82E113 (1)

Weight, g/mol:

230.123069

ΔHf, kcal/mol:

-1224.97

Dipole, Da:

12.99

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754107

Charge, e:

 0

Chem-info

IUPAC name:

5-fluoro-3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-2-methoxy-3-methyl-4H-pyridine

Drug info:

PubChemData

Smile

C[C@H]1C[C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N.CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O

DOS

IR

Vibrations