Geometry & MOs

Info

ID:	186261
PubChem CID:	77413392
Reduced:	ClN3O4C21H40 (1)
Stoich.:	AB3C4D21E40 (1)
Weight, g/mol:	235.077933
ΔH_f, kcal/mol:	-248.77
Dipole, Da:	9.14
IP(EA), eV:	-10.04(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6,10,11,12-tetrahydro-4H-pyrimido[1,2-c][1,3,5]benzothiadiazepin-11-ol

Drug info:

PubChemData

Smile

CCCCCCCCC1CCC(=O)C1CCCCC=CC(=O)O.C(=O)(N)NN.Cl

DOS

IR

Vibrations