Geometry & MOs

Info

ID:	331579
PubChem CID:	127248986
Reduced:	SN3O3C24H33 (1)
Stoich.:	AB3C3D24E33 (1)
Weight, g/mol:	440.188212
ΔH_f, kcal/mol:	-102.49
Dipole, Da:	4.94
IP(EA), eV:	-8.89(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C(=O)CN3CCCCC3)O)COC4=CC=CC=C4

DOS

IR

Vibrations