Geometry & MOs

Info

ID:	331519
PubChem CID:	127248926
Reduced:	SN2O4C22H30 (1)
Stoich.:	AB2C4D22E30 (1)
Weight, g/mol:	422.143092
ΔH_f, kcal/mol:	-146.74
Dipole, Da:	4.24
IP(EA), eV:	-8.33(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[5-[2-(2-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CCC(=O)N1CCCC(CC1)(C2=NC(=C(S2)CCOC3=CC=C(C=C3)OC)C)O

DOS

IR

Vibrations