Geometry & MOs

Info

ID:	331540
PubChem CID:	127248947
Reduced:	FSN2O3C23H31 (1)
Stoich.:	ABC2D3E23F31 (1)
Weight, g/mol:	440.188212
ΔH_f, kcal/mol:	-144.0
Dipole, Da:	1.65
IP(EA), eV:	-8.7(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-hydroxy-4-[4-methyl-5-(2-phenoxyethyl)-1,3-thiazol-2-yl]azepan-1-yl]-(1-methylpyrazol-4-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C3CCOCC3)O)CCOC4=CC=CC=C4F

DOS

IR

Vibrations