Geometry & MOs

Info

ID:

134452

PubChem CID:

51699050

Reduced:

ClN3O3C13H15 (1)

Stoich.:

AB3C3D13E15 (1)

Weight, g/mol:

297.088019

ΔHf, kcal/mol:

-56.21

Dipole, Da:

6.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755708

Charge, e:

 0

Chem-info

IUPAC name:

(1S,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

Drug info:

PubChemData

Smile

C1C=CC[C@@H]([C@@H]1C(=O)NCCN2C=C(C=N2)Cl)C(=O)[O-]

DOS

IR

Vibrations