Geometry & MOs

Info

ID:

180613

PubChem CID:

76660672

Reduced:

FNO6C35H37 (1)

Stoich.:

ABC6D35E37 (1)

Weight, g/mol:

683.362217

ΔHf, kcal/mol:

-237.48

Dipole, Da:

5.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.907574

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)CC4=CC=C(C=C4)CO

DOS

IR

Vibrations