Geometry & MOs

Info

ID:

182993

PubChem CID:

76967745

Reduced:

FS2O6N8C20H25 (2)

Stoich.:

AB2C6D8E20F25 (2)

Weight, g/mol:

640.439777

ΔHf, kcal/mol:

-304.32

Dipole, Da:

21.28

IP(EA), eV:

 -8.5(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-2-hydroxypropyl] (2S)-2-methylbutanoate;[(2R)-2-hydroxypropyl] (2S)-2-methylbutanoate;[(2S)-2-hydroxypropyl] (2R)-2-methylbutanoate;[(2R)-2-hydroxypropyl] (2R)-2-methylbutanoate

Drug info:

PubChemData

Smile

CC[N@@+](CC(=O)N)(C/C=C/C1=C(N2C(=O)[C@H]([C@H]2SC1)NC(=O)/C(=N\OCF)/C3=NSC(=N3)N)C(=O)[O-])C.CC[N@+](CC(=O)N)(C/C=C/C1=C(N2C(=O)[C@H]([C@H]2SC1)NC(=O)/C(=N\OCF)/C3=NSC(=N3)N)C(=O)[O-])C

DOS

IR

Vibrations