Geometry & MOs

Info

ID:	419378
PubChem CID:	135108060
Reduced:	ClN2S2O4C12H17 (1)
Stoich.:	AB2C2D4E12F17 (1)
Weight, g/mol:	374.220557
ΔH_f, kcal/mol:	-139.32
Dipole, Da:	5.32
IP(EA), eV:	-9.57(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4S)-1-[2-(azepan-1-yl)acetyl]-4-benzyl-3-hydroxypiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)C2=CC=C(S2)Cl

DOS

IR

Vibrations