Geometry & MOs

Info

ID:	170176
PubChem CID:	75205102
Reduced:	FSN3O3H20C23 (1)
Stoich.:	ABC3D3E20F23 (1)
Weight, g/mol:	431.166748
ΔH_f, kcal/mol:	-43.89
Dipole, Da:	4.3
IP(EA), eV:	-8.56(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C=CC3=CC=C(C=C3)C(=O)NC4CC4)F

DOS

IR

Vibrations