Geometry & MOs

Info

ID:	429465
PubChem CID:	135169514
Reduced:	ClSO2N4H19C22 (1)
Stoich.:	ABC2D4E19F22 (1)
Weight, g/mol:	454.128646
ΔH_f, kcal/mol:	7.34
Dipole, Da:	4.27
IP(EA), eV:	-8.54(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R)-2-[[6-[[2-amino-3-(trifluoromethoxy)pyridin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

Drug info:

PubChemData

Smile

C1[C@@H](C(C2=CC=CC=C21)NC3=NC4=C(S3)C=C(C=C4)OCC5=C(C(=NC=C5)N)Cl)O

DOS

IR

Vibrations