Geometry & MOs

Info

ID:	331575
PubChem CID:	127248982
Reduced:	SO3N4C22H26 (1)
Stoich.:	AB3C4D22E26 (1)
Weight, g/mol:	432.143153
ΔH_f, kcal/mol:	-37.79
Dipole, Da:	5.54
IP(EA), eV:	-8.51(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[(3,4-difluorophenoxy)methyl]-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)COC4=CC=C(C=C4)OC

DOS

IR

Vibrations