Geometry & MOs

Info

ID:

427940

PubChem CID:

135165534

Reduced:

ClOSF3N5H19C23 (1)

Stoich.:

ABCD3E5F19G23 (1)

Weight, g/mol:

505.095094

ΔHf, kcal/mol:

-54.18

Dipole, Da:

2.18

IP(EA), eV:

 -8.74(-1.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3R)-4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-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