Geometry & MOs

Info

ID:

180609

PubChem CID:

76660407

Reduced:

NaPN3O8C27H49 (1)

Stoich.:

ABC3D8E27F49 (1)

Weight, g/mol:

684.357465

ΔHf, kcal/mol:

-399.94

Dipole, Da:

61.93

IP(EA), eV:

 -7.6(-2.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[[4-(hydroxymethyl)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

Drug info:

PubChemData

Smile

CCCCCCCCCOCCCCCCCCCP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O.[Na+]

DOS

IR

Vibrations