Geometry & MOs

Info

ID:

125912

PubChem CID:

50943832

Reduced:

NaN4S4O20C76H94 (1)

Stoich.:

AB4C4D20E76F94 (1)

Weight, g/mol:

330.179087

ΔHf, kcal/mol:

-760.93

Dipole, Da:

10.3

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.458306

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-3-[[(2S)-1-[(4-hydroxy-3-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

Drug info:

PubChemData

Smile

C/C(=C\C=C\C1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O)CCCCC(=O)O)/C=C/C=C\3/N(C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCC(=O)O.C/C(=C\C=C\C1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O)CCCCC(=O)O)/C=C/C=C\3/N(C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCC(=O)O.[Na+]

DOS

IR

Vibrations