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Sitafloxacin 100mg

CAT: 0628-A10847-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A10847-100Size:100 mg
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CAS Number
127254-12-0

Chemical Information

Sitafloxacin

Sitafloxacin is a member of quinolines, a quinolone antibiotic and a fluoroquinolone antibiotic.

CAS Number127254-12-0
PubChem CID461399
IUPAC Name7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
Molecular FormulaC19H18ClF2N3O3
Molecular Weight409.8
XLogP0.7
Topological Polar Surface Area86.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity761
SMILES
C1CC12CN(C[C@H]2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)[C@@H]5C[C@@H]5F)F
InChI
InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1
InChIKey
PNUZDKCDAWUEGK-CYZMBNFOSA-N
Chemical Structure
2D Structure
2D structure of Sitafloxacin
CAS: 127254-12-0
CID: 461399
Formula: C19H18ClF2N3O3
MW: 409.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.8
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass409.1004755
Monoisotopic Mass409.1004755
Topological Polar Surface Area86.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity761
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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B3322-5Sitafloxacin
B2150-5.1Sitafloxacin Hydrate
FS27840-01Sitafloxacin sesquihydrate
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