Geometry & MOs

Info

ID:	61810
PubChem CID:	26713305
Reduced:	SN3O3C22H23 (1)
Stoich.:	AB3C3D22E23 (1)
Weight, g/mol:	420.114378
ΔH_f, kcal/mol:	-12.58
Dipole, Da:	4.97
IP(EA), eV:	-8.8(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-8-methoxychromen-2-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)/C=N\OCC(=O)N2CCC(CC2)C3=NC4=CC=CC=C4S3

DOS

IR

Vibrations