Geometry & MOs

Info

ID:

416959

PubChem CID:

135090905

Reduced:

SO7N8C39H48 (1)

Stoich.:

AB7C8D39E48 (1)

Weight, g/mol:

383.200905

ΔHf, kcal/mol:

-230.04

Dipole, Da:

11.42

IP(EA), eV:

 -8.75(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[[4-(3-fluorophenyl)oxan-4-yl]methylamino]pyridin-4-yl]-pyrrolidin-1-ylmethanone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N1)CC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)N5CCCC5=O)C)C)C(C)C

DOS

IR

Vibrations