Geometry & MOs

Info

ID:	124419
PubChem CID:	50882757
Reduced:	ClON5C21H22 (1)
Stoich.:	ABC5D21E22 (1)
Weight, g/mol:	465.139009
ΔH_f, kcal/mol:	53.94
Dipole, Da:	8.67
IP(EA), eV:	-9.22(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[5-chloro-2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=C(C=CC=C3Cl)N4C=NN=C4

DOS

IR

Vibrations