Geometry & MOs

Info

ID:

85944

PubChem CID:

49880389

Reduced:

ClO2N3C13H15 (1)

Stoich.:

AB2C3D13E15 (1)

Weight, g/mol:

340.121665

ΔHf, kcal/mol:

7.44

Dipole, Da:

6.12

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.811517

Charge, e:

 -1

Chem-info

IUPAC name:

6-phenyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine;chloride

Drug info:

PubChemData

Smile

CC1=CC(=NC=N1)NC2=C(C=CC(=C2)OC)OC.[Cl-]

DOS

IR

Vibrations