Geometry & MOs

Info

ID:	333636
PubChem CID:	127252188
Reduced:	O2F3N4C22H23 (1)
Stoich.:	A2B3C4D22E23 (1)
Weight, g/mol:	409.182398
ΔH_f, kcal/mol:	-149.33
Dipole, Da:	2.9
IP(EA), eV:	-8.91(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)azepan-4-ol

Drug info:

PubChemData

Smile

C1COC(CN1CC2=CC=NC=C2)C3=NNC(=C3)CCOC4=CC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations