Geometry & MOs

Info

ID:	177921
PubChem CID:	76252478
Reduced:	S2O3N4C21H26 (1)
Stoich.:	A2B3C4D21E26 (1)
Weight, g/mol:	440.221226
ΔH_f, kcal/mol:	-36.26
Dipole, Da:	7.79
IP(EA), eV:	-8.96(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylprop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)CN(C)C(=O)CCSCC2=NC(=O)C3C4=C(CCCC4)SC3=N2

DOS

IR

Vibrations