Geometry & MOs

Info

ID:

168761

PubChem CID:

75014934

Reduced:

NO18C46H75 (1)

Stoich.:

AB18C46D75 (1)

Weight, g/mol:

707.392785

ΔHf, kcal/mol:

-742.33

Dipole, Da:

13.64

IP(EA), eV:

 -5.87(-1.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[4-[[2-[(2-acetamido-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoylamino]methyl]benzoic acid

Drug info:

PubChemData

Smile

CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC(=O)C)N(C)C(=O)C)OC(=O)C)CC(OC)OC)C)C)COC3C(C(C(C(O3)C)O)OC)OC

DOS

IR

Vibrations