Geometry & MOs

Info

ID:	172921
PubChem CID:	75573094
Reduced:	BrO2N3C17H19 (1)
Stoich.:	AB2C3D17E19 (1)
Weight, g/mol:	378.169191
ΔH_f, kcal/mol:	79.01
Dipole, Da:	4.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800229
Charge, e:	0

Chem-info

IUPAC name:

butyl 4-[2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)hydrazinyl]benzoate

Drug info:

PubChemData

Smile

CC1C(C([NH+](N1)C2=CC=C(C=C2)Br)C)C3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations