Geometry & MOs

Info

ID:	331581
PubChem CID:	127248988
Reduced:	S2O3N4C21H24 (1)
Stoich.:	A2B3C4D21E24 (1)
Weight, g/mol:	443.133734
ΔH_f, kcal/mol:	-32.15
Dipole, Da:	5.96
IP(EA), eV:	-9.03(-1.23)
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]-(4-methyl-1,3-thiazol-5-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C(=O)C3=C(N=NS3)C)O)COC4=CC=CC=C4

DOS

IR

Vibrations