Geometry & MOs

Info

ID:	331590
PubChem CID:	127248997
Reduced:	SO3N4C22H26 (1)
Stoich.:	AB3C4D22E26 (1)
Weight, g/mol:	438.208947
ΔH_f, kcal/mol:	-41.03
Dipole, Da:	4.73
IP(EA), eV:	-9.08(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C(=O)CN3C=CC=N3)O)COC4=CC=CC=C4

DOS

IR

Vibrations