Geometry & MOs

Info

ID:

427951

PubChem CID:

135165545

Reduced:

ClFSO2N3H19C25 (1)

Stoich.:

ABCD2E3F19G25 (1)

Weight, g/mol:

499.093282

ΔHf, kcal/mol:

1.67

Dipole, Da:

5.02

IP(EA), eV:

 -8.55(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CC(=O)N1C[C@H]2[C@@H]1CCN2C3=C4C=C(C(=C(C4=NS3)F)C5=CC(=CC6=CC=CC=C65)O)Cl

DOS

IR

Vibrations