Geometry & MOs

Info

ID:

416492

PubChem CID:

135089507

Reduced:

N7O8C36H51 (1)

Stoich.:

A7B8C36D51 (1)

Weight, g/mol:

343.135049

ΔHf, kcal/mol:

-356.68

Dipole, Da:

6.03

IP(EA), eV:

 -8.46(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4S)-1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)[C@@H]3CCCO3)O)CC(C)C)CC4=CNC5=CC=CC=C54

DOS

IR

Vibrations