Geometry & MOs

Info

ID:	188161
PubChem CID:	77675944
Reduced:	N2O7C43H53 (1)
Stoich.:	A2B7C43D53 (1)
Weight, g/mol:	317.135111
ΔH_f, kcal/mol:	-244.89
Dipole, Da:	7.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.893070
Charge, e:	0

Chem-info

IUPAC name:

[5-(trifluoromethyl)pyridin-2-yl] 2-(3-propan-2-ylpyrazolidin-4-yl)acetate

Drug info:

PubChemData

Smile

CCCCCCCCCOC1CC(OC1COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)[N+]5=CC(=C)C(=O)N(C5=O)C(=O)OC(C)(C)C

DOS

IR

Vibrations