Geometry & MOs

Info

ID:	331534
PubChem CID:	127248941
Reduced:	FSO2N4C22H25 (1)
Stoich.:	ABC2D4E22F25 (1)
Weight, g/mol:	446.158804
ΔH_f, kcal/mol:	-47.87
Dipole, Da:	3.62
IP(EA), eV:	-8.62(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[2-(3,4-difluorophenoxy)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=CC=C4F

DOS

IR

Vibrations