Geometry & MOs

Info

ID:	331586
PubChem CID:	127248993
Reduced:	SO3N4C22H26 (1)
Stoich.:	AB3C4D22E26 (1)
Weight, g/mol:	448.174454
ΔH_f, kcal/mol:	-43.07
Dipole, Da:	4.44
IP(EA), eV:	-9.09(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[(3,4-difluorophenoxy)methyl]-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)C(=O)C3=CC=NN3C)O)COC4=CC=CC=C4

DOS

IR

Vibrations