Geometry & MOs

Info

ID:

429487

PubChem CID:

135169536

Reduced:

ON5H31C50 (1)

Stoich.:

AB5C31D50 (1)

Weight, g/mol:

467.173959

ΔHf, kcal/mol:

247.56

Dipole, Da:

3.33

IP(EA), eV:

 -8.29(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC(=CC=C4)N5C6=C(C=CC7=CC=CC=C76)C8=C5C9=C(C=C8)N=C(O9)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations