Geometry & MOs

Info

ID:

49846

PubChem CID:

11533950

Reduced:

OSN3C30H30 (1)

Stoich.:

ABC3D30E30 (1)

Weight, g/mol:

539.256626

ΔHf, kcal/mol:

58.41

Dipole, Da:

5.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.164868

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-3-[1-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

Drug info:

PubChemData

Smile

CCN1/C(=C/C=C\2/C(=O)N(/C(=C/C3=CC=[N+](C4=CC=CC=C34)CC)/S2)CC)/C=CC5=CC=CC=C51

DOS

IR

Vibrations