Geometry & MOs

Info

ID:	124518
PubChem CID:	50887040
Reduced:	BrClN2O5H22C23 (1)
Stoich.:	ABC2D5E22F23 (1)
Weight, g/mol:	434.043627
ΔH_f, kcal/mol:	-123.59
Dipole, Da:	8.16
IP(EA), eV:	-9.08(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-5-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1Br)/C=C\2/C(=NN(C2=O)C3=CC(=C(C=C3)Cl)C(=O)O)C)OCC

DOS

IR

Vibrations