Geometry & MOs

Info

ID:

427941

PubChem CID:

135165535

Reduced:

ClOSF3N5H19C23 (1)

Stoich.:

ABCD3E5F19G23 (1)

Weight, g/mol:

485.058788

ΔHf, kcal/mol:

-57.06

Dipole, Da:

2.59

IP(EA), eV:

 -8.73(-1.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-6-[5-chloro-3-[(2S)-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

CC1=C(C2=C(C=C1)NN=C2)C3=C(C4=NSC(=C4C=C3Cl)N5CCN(C[C@@H]5C(F)F)C(=O)C=C)F

DOS

IR

Vibrations