Geometry & MOs

Info

ID:	248316
PubChem CID:	103080580
Reduced:	BrN3O4H12C13 (1)
Stoich.:	AB3C4D12E13 (1)
Weight, g/mol:	289.106256
ΔH_f, kcal/mol:	-31.94
Dipole, Da:	7.41
IP(EA), eV:	-9.8(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-methyl-4-nitropyrazol-3-yl)-3-(4-methylphenyl)propanoic acid

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C(CC2=CC=C(C=C2)Br)C(=O)O)[N+](=O)[O-]

DOS

IR

Vibrations