Geometry & MOs

Info

ID:	331569
PubChem CID:	127248976
Reduced:	SN2O3C22H30 (1)
Stoich.:	AB2C3D22E30 (1)
Weight, g/mol:	408.168306
ΔH_f, kcal/mol:	-70.77
Dipole, Da:	3.44
IP(EA), eV:	-8.34(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(cyclopropylmethyl)-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)CC3CC3)O)COC4=CC=C(C=C4)OC

DOS

IR

Vibrations