Geometry & MOs

Info

ID:

417523

PubChem CID:

135098510

Reduced:

O7N8C37H48 (1)

Stoich.:

A7B8C37D48 (1)

Weight, g/mol:

343.189592

ΔHf, kcal/mol:

-251.53

Dipole, Da:

7.85

IP(EA), eV:

 -9.19(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4S)-4-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)C3=NN(C4=CC=CC=C43)C)CC5=CC=CC=C5)[C@@H](C)O

DOS

IR

Vibrations