Geometry & MOs

Info

ID:	174324
PubChem CID:	75751890
Reduced:	SF2O2N3C16H20 (1)
Stoich.:	AB2C2D3E16F20 (1)
Weight, g/mol:	497.23104
ΔH_f, kcal/mol:	-116.82
Dipole, Da:	3.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.927573
Charge, e:	1

Chem-info

IUPAC name:

4-[[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol

Drug info:

PubChemData

Smile

C[NH+](C)C(CNC(=O)NC1=CC=C(C=C1)OC(F)F)C2=CSC=C2

DOS

IR

Vibrations