Geometry & MOs

Info

ID:	331584
PubChem CID:	127248991
Reduced:	SN3O4C23H27 (1)
Stoich.:	AB3C4D23E27 (1)
Weight, g/mol:	417.172228
ΔH_f, kcal/mol:	-102.65
Dipole, Da:	5.54
IP(EA), eV:	-9.0(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-2-oxoethyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C(=O)C3=C(N=C(O3)C)C)O)COC4=CC=CC=C4

DOS

IR

Vibrations