Geometry & MOs

Info

ID:	124525
PubChem CID:	50887097
Reduced:	ClBr2N2O4H17C21 (1)
Stoich.:	AB2C2D4E17F21 (1)
Weight, g/mol:	438.098249
ΔH_f, kcal/mol:	-78.49
Dipole, Da:	12.37
IP(EA), eV:	-8.93(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-5-[(4Z)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

Drug info:

PubChemData

Smile

CC\1=NN(C(=O)/C1=C\C2=C(C(=CC(=C2)Br)Br)OC(C)C)C3=CC(=C(C=C3)Cl)C(=O)O

DOS

IR

Vibrations