Geometry & MOs

Info

ID:	434852
PubChem CID:	135175825
Reduced:	N2O3C16H28 (1)
Stoich.:	A2B3C16D28 (1)
Weight, g/mol:	451.084529
ΔH_f, kcal/mol:	-139.42
Dipole, Da:	5.58
IP(EA), eV:	-8.96(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-3-[2-(difluoromethyl)piperazin-1-yl]-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2,1-benzothiazole

Drug info:

PubChemData

Smile

CC(C)C(=O)/C=C/CN(C)CC(=O)N1CCC(CC1)CO

DOS

IR

Vibrations