Geometry & MOs

Info

ID:	331533
PubChem CID:	127248940
Reduced:	FSO2N4C22H25 (1)
Stoich.:	ABC2D4E22F25 (1)
Weight, g/mol:	428.168225
ΔH_f, kcal/mol:	-52.89
Dipole, Da:	2.66
IP(EA), eV:	-8.72(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrimidin-2-ylazepan-4-ol

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C3=NC=CC=N3)O)CCOC4=CC=C(C=C4)F

DOS

IR

Vibrations