Geometry & MOs

Info

ID:

427950

PubChem CID:

135165544

Reduced:

ClSF2O2N3H20C25 (1)

Stoich.:

ABC2D2E3F20G25 (1)

Weight, g/mol:

479.087054

ΔHf, kcal/mol:

-59.34

Dipole, Da:

5.19

IP(EA), eV:

 -8.64(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(1S,5S)-2-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C=CC(=O)N1CCN([C@@H](C1)CF)C2=C3C=C(C(=C(C3=NS2)F)C4=CC(=CC5=CC=CC=C54)O)Cl

DOS

IR

Vibrations