Geometry & MOs

Info

ID:

219262

PubChem CID:

85098277

Reduced:

NPO12C30H61 (1)

Stoich.:

ABC12D30E61 (1)

Weight, g/mol:

659.291491

ΔHf, kcal/mol:

-663.06

Dipole, Da:

13.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754130

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-[[2-[2-(ethoxycarbonylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COP(=O)(O)OCC[N+](C)(C)C

DOS

IR

Vibrations