Geometry & MOs

Info

ID:	66144
PubChem CID:	46499967
Reduced:	FN2O2C29H33 (1)
Stoich.:	AB2C2D29E33 (1)
Weight, g/mol:	462.140256
ΔH_f, kcal/mol:	-61.26
Dipole, Da:	3.39
IP(EA), eV:	-8.36(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

Drug info:

PubChemData

Smile

CCCCOC1=CC=C(C=C1)C(=O)C(CN2CCN(CC2)C3=CC=C(C=C3)F)C4=CC=CC=C4

DOS

IR

Vibrations