Geometry & MOs

Info

ID:	427929
PubChem CID:	135165522
Reduced:	ClFSO2N3H19C24 (1)
Stoich.:	ABCD2E3F19G24 (1)
Weight, g/mol:	497.097619
ΔH_f, kcal/mol:	8.2
Dipole, Da:	5.6
IP(EA), eV:	-7.97(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CC(=O)N1CCN(CC1)C2=C3C=C(/C(=C\4/C(=O)C=CC5=CC=CC=C54)/C(=C3NS2)F)Cl

DOS

IR

Vibrations