Geometry & MOs

Info

ID:

427944

PubChem CID:

135165538

Reduced:

ClFSO2N3H25C27 (1)

Stoich.:

ABCD2E3F25G27 (1)

Weight, g/mol:

509.134004

ΔHf, kcal/mol:

-26.3

Dipole, Da:

4.43

IP(EA), eV:

 -8.68(-1.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)[C@@H]1CN(CCN1C2=C3C=C(C(=C(C3=NS2)F)C4=CC(=CC5=CC=CC=C54)O)Cl)C(=O)C=C

DOS

IR

Vibrations