Geometry & MOs

Info

ID:	331528
PubChem CID:	127248935
Reduced:	ClSN2O2C22H29 (1)
Stoich.:	ABC2D2E22F29 (1)
Weight, g/mol:	422.183956
ΔH_f, kcal/mol:	-43.96
Dipole, Da:	3.75
IP(EA), eV:	-8.6(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)CC3CC3)O)CCOC4=CC=CC=C4Cl

DOS

IR

Vibrations