Geometry & MOs

Info

ID:

215097

PubChem CID:

85084152

Reduced:

BrN4O5C36H53 (1)

Stoich.:

AB4C5D36E53 (1)

Weight, g/mol:

701.284949

ΔHf, kcal/mol:

-160.5

Dipole, Da:

7.18

IP(EA), eV:

 -8.86(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(4-hydroxyphenyl)-2-[[2-[[3-(1H-imidazol-5-yl)-2-[3-(2-phenylmethoxyphenyl)prop-2-enoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CCCCCCCC(=O)O.CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)C4=CC=C(C=C4)Br

DOS

IR

Vibrations