Geometry & MOs

Info

ID:	418794
PubChem CID:	135106818
Reduced:	NSO4H15C16 (1)
Stoich.:	ABC4D15E16 (1)
Weight, g/mol:	394.150427
ΔH_f, kcal/mol:	-99.95
Dipole, Da:	7.3
IP(EA), eV:	-8.9(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4S)-4-benzyl-3-hydroxy-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

C1[C@]2([C@@]1(CN(C2)CC3=CSC4=CC=CC=C43)C(=O)O)C(=O)O

DOS

IR

Vibrations