Sitafloxacin

C19H18ClF2N3O3CAS 163253-35-8409.82 g/mol

Open in Covalent MOL file
NH2NClNOOOHFF
Alkyl halideAryl halideCarboxylic acidPrimary amineTertiary amine

Properties

Molecular formula
C19H18ClF2N3O3
Molar mass
409.82 g/mol
Exact mass
409.1005 Da
logP
2.70Crippen estimate
Polar surface area
88.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3
Stereocentres
S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
163253-35-8
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
InChIKey
PNUZDKCDAWUEGK-CYZMBNFOSA-N
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

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Work with Sitafloxacin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sitafloxacin127254-12-0

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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