Geometry & MOs

Info

ID:	427952
PubChem CID:	135165546
Reduced:	ClSF2O2N3H20C25 (1)
Stoich.:	ABC2D2E3F20G25 (1)
Weight, g/mol:	482.08672
ΔH_f, kcal/mol:	-61.54
Dipole, Da:	8.09
IP(EA), eV:	-8.56(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-1-(hydroxymethyl)cyclobutyl]prop-2-enamide

Drug info:

PubChemData

Smile

C=CC(=O)N1CCN([C@H](C1)CF)C2=C3C=C(C(=C(C3=NS2)F)C4=CC(=CC5=CC=CC=C54)O)Cl

DOS

IR

Vibrations