Geometry & MOs

Info

ID:	417042
PubChem CID:	135091196
Reduced:	O4N8C31H38 (1)
Stoich.:	A4B8C31D38 (1)
Weight, g/mol:	381.194008
ΔH_f, kcal/mol:	-75.64
Dipole, Da:	8.97
IP(EA), eV:	-8.25(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-4-benzyl-3-hydroxy-1-[3-(2-methylphenyl)propanoyl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)NCCCN(CC2=CN(CCCOC3=C(C=CC(=C3)C)C(=O)N1)N=N2)C(=O)[C@@H](CC4=CNC5=CC=CC=C54)N

DOS

IR

Vibrations