Geometry & MOs

Info

ID:	134451
PubChem CID:	51698857
Reduced:	ClO2F3N5C18H21 (1)
Stoich.:	AB2C3D5E18F21 (1)
Weight, g/mol:	296.080194
ΔH_f, kcal/mol:	-197.43
Dipole, Da:	3.97
IP(EA), eV:	-9.75(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN([C@@](C1)(C(F)(F)F)O)C(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)N5C=NC(=N5)Cl

DOS

IR

Vibrations