Geometry & MOs

Info

ID:	422903
PubChem CID:	135118591
Reduced:	ClO3N4C18H19 (1)
Stoich.:	AB3C4D18E19 (1)
Weight, g/mol:	331.139528
ΔH_f, kcal/mol:	-38.97
Dipole, Da:	0.88
IP(EA), eV:	-9.45(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4S)-3-hydroxy-4-propyl-1-[(2,3,5-trifluorophenyl)methyl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2O)C(=O)C3=C(N=C4N3C=C(C=C4)Cl)C

DOS

IR

Vibrations