Geometry & MOs

Info

ID:	182049
PubChem CID:	76833559
Reduced:	NO3C6H11 (1)
Stoich.:	AB3C6D11 (1)
Weight, g/mol:	465.164617
ΔH_f, kcal/mol:	-123.82
Dipole, Da:	4.64
IP(EA), eV:	-9.93(0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[5-(1,3-benzothiazol-2-yl)-2-(2,2-difluoropropylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

Drug info:

PubChemData

Smile

C1C(C(C(C1[N])O)O)CO

DOS

IR

Vibrations