Geometry & MOs

Info

ID:

162813

PubChem CID:

57570987

Reduced:

S2N7O7C51H63 (1)

Stoich.:

A2B7C7D51E63 (1)

Weight, g/mol:

331.127586

ΔHf, kcal/mol:

-166.78

Dipole, Da:

5.77

IP(EA), eV:

 -8.43(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-(hydroxymethyl)-5-[2-[[2-methyl-2-(methyldisulfanyl)propyl]amino]ethoxy]phenyl]methanol

Drug info:

PubChemData

Smile

C/C=C/1\C[C@H]2C=NC3=CC(=C(C=C3C(=O)N2C1)OC)OCC4=CC(=CC(=N4)COC5=C(C=C6C(=C5)N=C[C@@H]7C/C(=C\C)/CN7C6=O)OC)CCCN8CCN(CC8)C(=O)CCC(C)(C)SSC

DOS

IR

Vibrations