Geometry & MOs

Info

ID:	429649
PubChem CID:	135169699
Reduced:	SCl2O3N4C19H22 (1)
Stoich.:	AB2C3D4E19F22 (1)
Weight, g/mol:	435.113188
ΔH_f, kcal/mol:	-71.75
Dipole, Da:	8.57
IP(EA), eV:	-8.54(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1NC(=S)N[C@H]2CCCC[C@@H]2O)Cl)OCC3=NC(=NC=C3)Cl

DOS

IR

Vibrations