Geometry & MOs

Info

ID:	134026
PubChem CID:	51626972
Reduced:	ClO2F3N4C22H31 (1)
Stoich.:	AB2C3D4E22F31 (1)
Weight, g/mol:	474.200938
ΔH_f, kcal/mol:	-239.32
Dipole, Da:	7.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762699
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1CCCCC1)N2CC[NH+](CC2)CC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F

DOS

IR

Vibrations