Geometry & MOs

Info

ID:	331588
PubChem CID:	127248995
Reduced:	ClSN2O3C22H29 (1)
Stoich.:	ABC2D3E22F29 (1)
Weight, g/mol:	426.172562
ΔH_f, kcal/mol:	-102.25
Dipole, Da:	1.44
IP(EA), eV:	-8.7(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C3CCOCC3)O)COC4=CC=C(C=C4)Cl

DOS

IR

Vibrations