Geometry & MOs

Info

ID:

427937

PubChem CID:

135165531

Reduced:

ClFSO2N3H23C26 (1)

Stoich.:

ABCD2E3F23G26 (1)

Weight, g/mol:

495.118354

ΔHf, kcal/mol:

-21.12

Dipole, Da:

7.19

IP(EA), eV:

 -8.4(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@H](N1C2=C3C=C(C(=C(C3=NS2)F)C4=CC(=CC5=CC=CC=C54)O)Cl)C)C(=O)C=C

DOS

IR

Vibrations