Geometry & MOs

Info

ID:	299391
PubChem CID:	117682786
Reduced:	FSO3N5C21H24 (1)
Stoich.:	ABC3D5E21F24 (1)
Weight, g/mol:	445.158389
ΔH_f, kcal/mol:	-96.88
Dipole, Da:	6.44
IP(EA), eV:	-8.85(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1CN(CCN1C(=O)NC2=NC3=C(S2)C=CC(=C3)C)C4=C(C=C(C=N4)[C@H](CO)O)F

DOS

IR

Vibrations