Geometry & MOs

Info

ID:	299394
PubChem CID:	117682798
Reduced:	ClFSO3N5C20H21 (1)
Stoich.:	ABCD3E5F20G21 (1)
Weight, g/mol:	427.167811
ΔH_f, kcal/mol:	-100.78
Dipole, Da:	3.75
IP(EA), eV:	-9.0(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-methylpyridin-2-yl]-2-methylpiperazine-1-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations