Geometry & MOs

Info

ID:	68615
PubChem CID:	46508769
Reduced:	F2N3O3H23C26 (1)
Stoich.:	A2B3C3D23E26 (1)
Weight, g/mol:	498.208947
ΔH_f, kcal/mol:	-110.29
Dipole, Da:	4.69
IP(EA), eV:	-9.12(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C(=O)NCC2=CN(N=C2C3=CC=CC=C3)CC4=CC=CC=C4)OC(F)F

DOS

IR

Vibrations