Geometry & MOs

Info

ID:

299392

PubChem CID:

117682787

Reduced:

FSO3N5C21H24 (1)

Stoich.:

ABC3D5E21F24 (1)

Weight, g/mol:

463.148967

ΔHf, kcal/mol:

-101.63

Dipole, Da:

2.78

IP(EA), eV:

 -9.03(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-4-[5-[(1R,2R)-1,2-dihydroxypropyl]-3-fluoropyridin-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1CN(CCN1C2=C(C=C(C=N2)[C@@H](CO)O)F)C(=O)NC3=NC4=C(S3)C=C(C=C4)C

DOS

IR

Vibrations