Geometry & MOs

Info

ID:	413564
PubChem CID:	135086513
Reduced:	O2N3H10C12 (1)
Stoich.:	A2B3C10D12 (1)
Weight, g/mol:	218.13068
ΔH_f, kcal/mol:	50.09
Dipole, Da:	8.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.777175
Charge, e:	0

Chem-info

IUPAC name:

6-methyl-5-phenylhept-5-enoic acid

Drug info:

PubChemData

Smile

CO/C(=C(/C=C/C1=CC=C(C=C1)C#N)\[N+]#N)/O

DOS

IR

Vibrations