Geometry & MOs

Info

ID:	178171
PubChem CID:	76289497
Reduced:	SO3N4C19H22 (1)
Stoich.:	AB3C4D19E22 (1)
Weight, g/mol:	407.177982
ΔH_f, kcal/mol:	-83.9
Dipole, Da:	6.97
IP(EA), eV:	-9.05(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzothiazol-2-yl)-N-[[6-(4-ethylpiperazin-1-yl)pyridin-3-yl]methyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)NC(=O)N)NC(=O)C2CCCN2C(=O)C3=CC=CS3

DOS

IR

Vibrations