Geometry & MOs

Info

ID:

385146

PubChem CID:

134978403

Reduced:

PSN5O8H42C45 (1)

Stoich.:

ABC5D8E42F45 (1)

Weight, g/mol:

515.361385

ΔHf, kcal/mol:

-196.28

Dipole, Da:

10.37

IP(EA), eV:

 -8.38(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

2-cyanoethyl [(E,2R,3S)-2-(hexylamino)-3-hydroxyoctadec-4-enyl] phosphate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=NC6=C5NC(=NC6=O)NC(=O)C7=CC=CC=C7)O[P@](=O)(C)SC8=CC=CC=C8

DOS

IR

Vibrations