Geometry & MOs

Info

ID:	133827
PubChem CID:	51595775
Reduced:	SN2O3C19H25 (1)
Stoich.:	AB2C3D19E25 (1)
Weight, g/mol:	326.174276
ΔH_f, kcal/mol:	-31.46
Dipole, Da:	7.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.986308
Charge, e:	0

Chem-info

IUPAC name:

(2S,6S)-4-[2-(furan-2-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-2,6-dimethylmorpholine

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CNC(=O)C[NH+](CC=C)CC2=CC=CS2)OC

DOS

IR

Vibrations