Geometry & MOs

Info

ID:	134027
PubChem CID:	51626973
Reduced:	ClO2F3N4C22H30 (1)
Stoich.:	AB2C3D4E22F30 (1)
Weight, g/mol:	475.208763
ΔH_f, kcal/mol:	-261.49
Dipole, Da:	7.95
IP(EA), eV:	-9.13(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-4-ium-1-yl]-N-cyclohexylpropanamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1CCCCC1)N2CCN(CC2)CC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F

DOS

IR

Vibrations