Geometry & MOs

Info

ID:	331546
PubChem CID:	127248953
Reduced:	ClSN2O2C22H29 (1)
Stoich.:	ABC2D2E22F29 (1)
Weight, g/mol:	422.183956
ΔH_f, kcal/mol:	-65.52
Dipole, Da:	2.74
IP(EA), eV:	-8.47(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C3CCCC3)O)COC4=CC=C(C=C4)Cl

DOS

IR

Vibrations