Geometry & MOs

Info

ID:

179561

PubChem CID:

76500350

Reduced:

S2N5O6H36C37 (1)

Stoich.:

A2B5C6D36E37 (1)

Weight, g/mol:

551.372307

ΔHf, kcal/mol:

-61.23

Dipole, Da:

7.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.779647

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(4-hydroxypiperidin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[N+](CC2=CC=CC=C2)(C(CCC(=O)O)C(=O)C3=CC=CC=C3N(C4=NNC(=S)S4)C(=O)CN)C(=O)OCC5=CC=CC=C5

DOS

IR

Vibrations