Geometry & MOs

Info

ID:	228828
PubChem CID:	87565894
Reduced:	O3N5F6C19H19 (1)
Stoich.:	A3B5C6D19E19 (1)
Weight, g/mol:	429.12325
ΔH_f, kcal/mol:	-328.3
Dipole, Da:	4.39
IP(EA), eV:	-9.5(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiophen-3-ylmethylidene)piperidin-4-yl] ethanethioate

Drug info:

PubChemData

Smile

CCOC1=CC=CC(=C1C2=NC3=C(C=C2)C(N(C(N3OC(=O)C(F)(F)F)N)C)N)C(F)(F)F

DOS

IR

Vibrations