Geometry & MOs

Info

ID:

151121

PubChem CID:

53790819

Reduced:

SO3N5C18H24 (1)

Stoich.:

AB3C5D18E24 (1)

Weight, g/mol:

258.16198

ΔHf, kcal/mol:

-12.94

Dipole, Da:

7.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.794294

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-methyl-9-phenylnona-4,8-dienoate

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)C(=O)SCC(=O)NC2=C[N+](=NO2)N3CCN(CC3)C

DOS

IR

Vibrations