Geometry & MOs

Info

ID:	46812
PubChem CID:	10527490
Reduced:	ClOS2N4C21H25 (1)
Stoich.:	ABC2D4E21F25 (1)
Weight, g/mol:	449.193769
ΔH_f, kcal/mol:	-6.64
Dipole, Da:	3.49
IP(EA), eV:	-8.47(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-[4-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]-5-oxopentyl]azanium;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)SCCCN3CCN(CC3)C4=CC(=CC=C4)Cl)C

DOS

IR

Vibrations