Geometry & MOs

Info

ID:	73091
PubChem CID:	48416980
Reduced:	BrO2N5H10C13 (1)
Stoich.:	AB2C5D10E13 (1)
Weight, g/mol:	313.081104
ΔH_f, kcal/mol:	24.97
Dipole, Da:	5.63
IP(EA), eV:	-9.55(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(5-amino-4-cyanopyrazol-1-yl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)C(=O)NCC(=O)N2C(=C(C=N2)C#N)N

DOS

IR

Vibrations