Geometry & MOs

Info

ID:	331589
PubChem CID:	127248996
Reduced:	SO3N4C22H26 (1)
Stoich.:	AB3C4D22E26 (1)
Weight, g/mol:	426.172562
ΔH_f, kcal/mol:	-42.76
Dipole, Da:	6.56
IP(EA), eV:	-9.06(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-2-pyrazol-1-ylethanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations