Geometry & MOs

Info

ID:

399996

PubChem CID:

135044404

Reduced:

NOPdH10C13 (1)

Stoich.:

ABCD10E13 (1)

Weight, g/mol:

300.9869

ΔHf, kcal/mol:

88.79

Dipole, Da:

2.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.126582

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-bromo-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2[N-]C3=CC=CC=C3O2.[Pd]

DOS

IR

Vibrations