Geometry & MOs

Info

ID:

214763

PubChem CID:

85083601

Reduced:

FSO4N5C32H33 (1)

Stoich.:

ABC4D5E32F33 (1)

Weight, g/mol:

603.424737

ΔHf, kcal/mol:

-109.58

Dipole, Da:

6.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.801284

Charge, e:

 0

Chem-info

IUPAC name:

1-[3,5-dihydroxy-2-methyl-6-[(5,9,13-triethyl-14-oxo-azacyclotetradec-6-yl)oxy]oxan-4-yl]-3-(2-phenylethyl)urea

Drug info:

PubChemData

Smile

CCCC[N+]1=C2C(=NC(=N2)CC3=CC=C(C=C3)NS(=O)(=O)C4=C(C=C(C=C4C)C)C)C(=O)N(C1=O)CC5=CC=CC=C5F

DOS

IR

Vibrations