Geometry & MOs

Info

ID:	331538
PubChem CID:	127248945
Reduced:	SO2N4C24H32 (1)
Stoich.:	AB2C4D24E32 (1)
Weight, g/mol:	444.199526
ΔH_f, kcal/mol:	-16.93
Dipole, Da:	2.68
IP(EA), eV:	-8.61(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)CC3=C(N(N=C3)C)C)O)CCOC4=CC=CC=C4

DOS

IR

Vibrations