Geometry & MOs

Info

ID:	444320
PubChem CID:	135262073
Reduced:	ClN2O3C17H21 (1)
Stoich.:	AB2C3D17E21 (1)
Weight, g/mol:	411.147744
ΔH_f, kcal/mol:	-80.32
Dipole, Da:	7.19
IP(EA), eV:	-9.3(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-N-pyrimidin-4-yl-1,2,5-thiadiazol-3-amine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCCCCCCOC2=C(C(=O)NN=C2)Cl

DOS

IR

Vibrations