Geometry & MOs

Info

ID:

412415

PubChem CID:

135085306

Reduced:

BrNC8H9 (1)

Stoich.:

ABC8D9 (1)

Weight, g/mol:

236.104859

ΔHf, kcal/mol:

26.53

Dipole, Da:

3.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.067687

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (E)-5,6-dihydroxyhex-2-enoate

Drug info:

PubChemData

Smile

CC(=[NH2+])C1=CC=C(C=C1)Br

DOS

IR

Vibrations