Geometry & MOs

Info

ID:

84042

PubChem CID:

49863722

Reduced:

N9O12C49H67 (1)

Stoich.:

A9B12C49D67 (1)

Weight, g/mol:

313.167794

ΔHf, kcal/mol:

-532.01

Dipole, Da:

9.41

IP(EA), eV:

 -8.69(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(cyclohexylmethyl)penta-2,4-dienamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)N)C)O

DOS

IR

Vibrations