Geometry & MOs

Info

ID:

427930

PubChem CID:

135165523

Reduced:

ClFSN3O3H21C25 (1)

Stoich.:

ABCD3E3F21G25 (1)

Weight, g/mol:

497.097619

ΔHf, kcal/mol:

-58.64

Dipole, Da:

7.67

IP(EA), eV:

 -8.61(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2S)-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(C[C@@H]1CO)C2=C3C=C(C(=C(C3=NS2)F)C4=CC(=CC5=CC=CC=C54)O)Cl

DOS

IR

Vibrations