Geometry & MOs

Info

ID:	79559
PubChem CID:	49829497
Reduced:	ClO3N4C23H31 (1)
Stoich.:	AB3C4D23E31 (1)
Weight, g/mol:	439.180387
ΔH_f, kcal/mol:	-75.34
Dipole, Da:	5.3
IP(EA), eV:	-7.13(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-[3-(3-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium

Drug info:

PubChemData

Smile

CN(C)C(=O)C[NH+]1CC[NH+](CC1)C(C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC)Cl

DOS

IR

Vibrations