Geometry & MOs

Info

ID:	229464
PubChem CID:	87567730
Reduced:	PSF2N4O7C29H35 (1)
Stoich.:	ABC2D4E7F29G35 (1)
Weight, g/mol:	437.123226
ΔH_f, kcal/mol:	-382.89
Dipole, Da:	7.14
IP(EA), eV:	-9.37(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[4-[(Z)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1COCCN1C2=NC=C(C=C2)S(=O)(=O)N[C@@H](CC3=CC=C(C=C3)OP(=O)(C(F)F)O)C(=O)NCCCCC4=CC=CC=C4

DOS

IR

Vibrations