Geometry & MOs

Info

ID:	136112
PubChem CID:	51979995
Reduced:	FON2C12H18 (1)
Stoich.:	ABC2D12E18 (1)
Weight, g/mol:	319.058204
ΔH_f, kcal/mol:	-37.43
Dipole, Da:	2.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754098
Charge, e:	-1

Chem-info

IUPAC name:

4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzoate

Drug info:

PubChemData

Smile

C1COC[C@H](N1CC2=CC=C(C=C2)F)C[NH3+]

DOS

IR

Vibrations