Geometry & MOs

Info

ID:	331585
PubChem CID:	127248992
Reduced:	SN3O4C21H27 (1)
Stoich.:	AB3C4D21E27 (1)
Weight, g/mol:	426.172562
ΔH_f, kcal/mol:	-140.66
Dipole, Da:	2.54
IP(EA), eV:	-9.0(-0.67)
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]-(2-methylpyrazol-3-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C(=O)CNC(=O)C)O)COC3=CC=CC=C3

DOS

IR

Vibrations