Geometry & MOs

Info

ID:	79998
PubChem CID:	49832082
Reduced:	NO2F3C27H28 (1)
Stoich.:	AB2C3D27E28 (1)
Weight, g/mol:	411.170668
ΔH_f, kcal/mol:	-211.37
Dipole, Da:	1.77
IP(EA), eV:	-8.74(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC2=CC=CC=C21)N[C@H]3CCC(C3)C4=CC(=C(C=C4)CCC(=O)O)C(F)(F)F

DOS

IR

Vibrations