Geometry & MOs

Info

ID:	73090
PubChem CID:	48416979
Reduced:	O4N5C17H19 (1)
Stoich.:	A4B5C17D19 (1)
Weight, g/mol:	347.00179
ΔH_f, kcal/mol:	-66.45
Dipole, Da:	7.38
IP(EA), eV:	-8.69(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(5-amino-4-cyanopyrazol-1-yl)-2-oxoethyl]-3-bromobenzamide

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)C(=O)NCC(=O)N2C(=C(C=N2)C#N)N)OCC

DOS

IR

Vibrations