Geometry & MOs

Info

ID:	331563
PubChem CID:	127248970
Reduced:	ClSN2O3C20H25 (1)
Stoich.:	ABC2D3E20F25 (1)
Weight, g/mol:	410.14757
ΔH_f, kcal/mol:	-112.82
Dipole, Da:	2.92
IP(EA), eV:	-8.98(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[5-[(3,4-difluorophenoxy)methyl]-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)COC3=CC=C(C=C3)Cl)C)O

DOS

IR

Vibrations