Geometry & MOs

Info

ID:	226191
PubChem CID:	87349899
Reduced:	F2N3O3H21C23 (1)
Stoich.:	A2B3C3D21E23 (1)
Weight, g/mol:	527.172715
ΔH_f, kcal/mol:	-111.04
Dipole, Da:	3.83
IP(EA), eV:	-9.14(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

lithium;1-[5-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](COC)OC1=CC(=CC(=C1)C(=O)NC2=NC=CN=C2)/C=C/C3=C(C=CC=C3F)F

DOS

IR

Vibrations