Geometry & MOs

Info

ID:

427942

PubChem CID:

135165536

Reduced:

ClSO2N3F4H16C21 (1)

Stoich.:

ABC2D3E4F16G21 (1)

Weight, g/mol:

485.058788

ΔHf, kcal/mol:

-146.89

Dipole, Da:

6.82

IP(EA), eV:

 -8.3(-2.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-6-[5-chloro-3-[(2R)-2-(difluoromethyl)-4-prop-2-enoylpiperazin-1-yl]-7-fluoro-1H-2,1-benzothiazol-6-ylidene]-5-fluorocyclohexa-2,4-dien-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