Geometry & MOs

Info

ID:	425269
PubChem CID:	135125735
Reduced:	FSN2O5C16H17 (1)
Stoich.:	ABC2D5E16F17 (1)
Weight, g/mol:	413.192626
ΔH_f, kcal/mol:	-191.42
Dipole, Da:	5.7
IP(EA), eV:	-10.2(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-cyclopropyl-1-[4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1(CS(=O)(=O)C2(CCC2)C(=N1)NC(=O)O)C3=C(C=CC(=C3)C=O)F

DOS

IR

Vibrations