Geometry & MOs

Info

ID:	331501
PubChem CID:	127248908
Reduced:	ClSN2O2C22H31 (1)
Stoich.:	ABC2D2E22F31 (1)
Weight, g/mol:	422.179477
ΔH_f, kcal/mol:	-80.7
Dipole, Da:	3.96
IP(EA), eV:	-8.8(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(2-methylpropyl)azepan-4-ol

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)CC(C)C)O)CCOC3=CC=C(C=C3)Cl

DOS

IR

Vibrations