Geometry & MOs

Info

ID:	137746
PubChem CID:	52256687
Reduced:	O2N4C19H23 (1)
Stoich.:	A2B4C19D23 (1)
Weight, g/mol:	340.189926
ΔH_f, kcal/mol:	-2.53
Dipole, Da:	5.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.985520
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-2-ethylhexyl]-5-oxo-1H-pyrazolo[1,5-a]quinazoline-3-carboxamide

Drug info:

PubChemData

Smile

CCCC[C@@H](CC)CNC(=C1C=NN2C1=NC(=O)C3=CC=CC=C32)[O-]

DOS

IR

Vibrations