Geometry & MOs

Info

ID:	429515
PubChem CID:	135169564
Reduced:	ClSO2N3C19H20 (1)
Stoich.:	ABC2D3E19F20 (1)
Weight, g/mol:	394.146347
ΔH_f, kcal/mol:	-29.12
Dipole, Da:	4.44
IP(EA), eV:	-8.48(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S)-2-[[6-(1H-pyrrolo[2,3-b]pyridin-4-ylmethoxy)-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

Drug info:

PubChemData

Smile

C1CCC([C@@H](C1)O)NC2=NC3=C(S2)C=C(C=C3)OCC4=C(C=NC=C4)Cl

DOS

IR

Vibrations