Geometry & MOs

Info

ID:	41959
PubChem CID:	8147937
Reduced:	SN3O3H19C21 (1)
Stoich.:	AB3C3D19E21 (1)
Weight, g/mol:	416.130697
ΔH_f, kcal/mol:	-28.54
Dipole, Da:	4.16
IP(EA), eV:	-8.82(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)/C=C(\C#N)/C2=NC3=C(C4=C(S3)CCCC4)C(=O)N2)OC

DOS

IR

Vibrations