Geometry & MOs

Info

ID:

429373

PubChem CID:

135169396

Reduced:

O2N5H33C56 (1)

Stoich.:

A2B5C33D56 (1)

Weight, g/mol:

417.077472

ΔHf, kcal/mol:

243.59

Dipole, Da:

4.06

IP(EA), eV:

 -8.2(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-amine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=C(C=C3)OC5=CC=CC=C54)C6=CC=CC(=C6)C7=CC(=CC=C7)N8C9=C(C1=C8C2=C(C=C1)N=C(O2)C1=CC=CC=C1)C1=CC=CC=C1C=C9

DOS

IR

Vibrations