Geometry & MOs

Info

ID:	299400
PubChem CID:	117682814
Reduced:	ClFSO3N5C20H21 (1)
Stoich.:	ABCD3E5F20G21 (1)
Weight, g/mol:	441.183461
ΔH_f, kcal/mol:	-113.01
Dipole, Da:	7.24
IP(EA), eV:	-8.87(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[(1S)-1,2-dihydroxyethyl]-3-methylpyridin-2-yl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations