Geometry & MOs

Info

ID:

315745

PubChem CID:

126628657

Reduced:

SO10N12C182H226 (1)

Stoich.:

AB10C12D182E226 (1)

Weight, g/mol:

232.02113

ΔHf, kcal/mol:

-312.35

Dipole, Da:

1.1

IP(EA), eV:

 -8.46(-2.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E,3E)-3-(1-bromoethylhydrazinylidene)hex-4-en-2-one

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C4N=C6C(=C7C(=C(C6=N5)C8=CC=CC=C8)N=C9C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CC(CCCCCCCCCC)CCCCCCCCCCCC)C9=N7)C2=C3C(=C(S2)C2=C4C(=C(C5=NC6=C(C7=CC=C8C9=C(C=CC6=C79)C(=O)N(C8=O)CC(CCCCCCCCCC)CCCCCCCCCCCC)N=C25)C2=CC=CC=C2)N=C2C5=C6C(=CC=C7C6=C(C=C5)C(=O)N(C7=O)CC(CCCCCCCCCC)CCCCCCCCCCCC)C2=N4)OCCO3)C1=O

DOS

IR

Vibrations