Geometry & MOs

Info

ID:	331516
PubChem CID:	127248923
Reduced:	FSN2O3C23H31 (1)
Stoich.:	ABC2D3E23F31 (1)
Weight, g/mol:	438.172562
ΔH_f, kcal/mol:	-161.97
Dipole, Da:	6.58
IP(EA), eV:	-9.04(-0.59)
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]-pyrazin-2-ylmethanone

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C(=O)CC(C)C)O)CCOC3=CC=CC=C3F

DOS

IR

Vibrations