Geometry & MOs

Info

ID:	173641
PubChem CID:	75664514
Reduced:	ClO2N3H17C22 (1)
Stoich.:	AB2C3D17E22 (1)
Weight, g/mol:	443.165406
ΔH_f, kcal/mol:	3.69
Dipole, Da:	5.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.052610
Charge, e:	1

Chem-info

IUPAC name:

2-(1,3-benzothiazol-2-yl)-4-[1-[3-(1H-imidazol-3-ium-3-yl)propylamino]ethylidene]-5-phenylpyrazol-3-one

Drug info:

PubChemData

Smile

CC1=[NH+]C(=CC=C1)NC=C2C3=CC=CC=C3C(=O)N(C2=O)C4=CC=CC=C4Cl

DOS

IR

Vibrations