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A 80556

CAT: 0931-T26449-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T26449-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
114676-82-3
Target
Others
Related Pathways
Others
Bioactivity
A 80556, a fluoroquinolone antibiotic, has potent antibacterial activity against gram-positive, gram-negative, and anaerobic organisms.
Smiles
O=C1C=2C(N(C=C1C(O)=O)C3=C(F)C=C(F)C=C3)=CC(=C(F)C2)N4C[C@@H](N)C[C@@H]4C.Cl
Molecular Formula
C21H19ClF3N3O3
Molecular Weight
453.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A 80556

structure given in first source

CAS Number114676-82-3
PubChem CID3081065
IUPAC Name7-[(2S,4S)-4-amino-2-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.8
Topological Polar Surface Area86.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity736
SMILES
C[C@H]1C[C@@H](CN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F)N.Cl
InChI
InChI=1S/C21H18F3N3O3.ClH/c1-10-4-12(25)8-26(10)19-7-18-13(6-16(19)24)20(28)14(21(29)30)9-27(18)17-3-2-11(22)5-15(17)23;/h2-3,5-7,9-10,12H,4,8,25H2,1H3,(H,29,30);1H/t10-,12-;/m0./s1
InChIKey
CDDGYQYMKFYFSM-JGAZGGJJSA-N
Chemical Structure
2D Structure
2D structure of A 80556
CAS: 114676-82-3
CID: 3081065
Formula: C21H19ClF3N3O3
MW: 453.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass453.1067037
Monoisotopic Mass453.1067037
Topological Polar Surface Area86.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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