Geometry & MOs

Info

ID:	164554
PubChem CID:	74415618
Reduced:	FO2N4C26H36 (1)
Stoich.:	AB2C4D26E36 (1)
Weight, g/mol:	271.108267
ΔH_f, kcal/mol:	-56.57
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753611
Charge, e:	-1

Chem-info

IUPAC name:

2-(3,5-dimethylpyrazol-1-yl)-4-oxo-4-phenylbutanoate

Drug info:

PubChemData

Smile

CN(CC1CC[NH+](CC1)CCC2=CC=C(C=C2)F)C(=O)C3CC(NN3)C4=CC=CC=C4OC

DOS

IR

Vibrations