Geometry & MOs

Info

ID:	427943
PubChem CID:	135165537
Reduced:	ClSO2N3F4H16C21 (1)
Stoich.:	ABC2D3E4F16G21 (1)
Weight, g/mol:	509.134004
ΔH_f, kcal/mol:	-150.14
Dipole, Da:	8.62
IP(EA), eV:	-8.19(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-3-propan-2-ylpiperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C=CC(=O)N1CCN([C@H](C1)C(F)F)C2=C3C=C(/C(=C\4/C(=O)C=CC=C4F)/C(=C3NS2)F)Cl

DOS

IR

Vibrations