Geometry & MOs

Info

ID:	139232
PubChem CID:	52495197
Reduced:	SN2O4C15H23 (1)
Stoich.:	AB2C4D15E23 (1)
Weight, g/mol:	367.199723
ΔH_f, kcal/mol:	-143.6
Dipole, Da:	3.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755456
Charge, e:	1

Chem-info

IUPAC name:

(1R)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-4-yl]cyclohex-3-ene-1-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=CC(=CC=C1)OC)[NH2+][C@@]2(CCS(=O)(=O)C2)C

DOS

IR

Vibrations