Geometry & MOs

Info

ID:

17276

PubChem CID:

491257

Reduced:

N3O7C31H31 (1)

Stoich.:

A3B7C31D31 (1)

Weight, g/mol:

557.2162

ΔHf, kcal/mol:

-192.37

Dipole, Da:

12.23

IP(EA), eV:

 -9.03(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-[3-(2-carboxyethenyl)-4-methoxyphenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5)C=CC(=O)O

DOS

IR

Vibrations