Geometry & MOs

Info

ID:	331508
PubChem CID:	127248915
Reduced:	ClSN2O2C23H33 (1)
Stoich.:	ABC2D2E23F33 (1)
Weight, g/mol:	438.215256
ΔH_f, kcal/mol:	-81.0
Dipole, Da:	1.83
IP(EA), eV:	-8.41(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)CC(C)(C)C)O)CCOC3=CC=CC=C3Cl

DOS

IR

Vibrations