Geometry & MOs

Info

ID:	180385
PubChem CID:	76625611
Reduced:	BNF2O2C11H11 (1)
Stoich.:	ABC2D2E11F11 (1)
Weight, g/mol:	417.064649
ΔH_f, kcal/mol:	-101.44
Dipole, Da:	1.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755582
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]amino]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

B(=O)C=NC(CC1=CC(=CC(=C1)F)F)C2CO2

DOS

IR

Vibrations