Geometry & MOs

Info

ID:	364874
PubChem CID:	127316346
Reduced:	SO2N3C22H29 (1)
Stoich.:	AB2C3D22E29 (1)
Weight, g/mol:	372.150764
ΔH_f, kcal/mol:	-77.85
Dipole, Da:	9.14
IP(EA), eV:	-8.79(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

CCC1=CSC(=N1)C2CCCN(C2)C(=O)C3=C(C4=C(N3)CC(CC4=O)(C)C)C

DOS

IR

Vibrations