Geometry & MOs

Info

ID:

429485

PubChem CID:

135169534

Reduced:

ClSO3N7C23H26 (1)

Stoich.:

ABC3D7E23F26 (1)

Weight, g/mol:

516.145886

ΔHf, kcal/mol:

-5.51

Dipole, Da:

2.61

IP(EA), eV:

 -8.44(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

Drug info:

PubChemData

Smile

CN1C=CC(=N1)NC2=NC=CC(=N2)COC3=C(C4=C(C(=C3)OC)N=C(S4)N[C@H]5CCCC[C@@H]5O)Cl

DOS

IR

Vibrations