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Delafloxacin Impurity 14

CAT: 1596-AR-D06702-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D06702-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
906088-97-9
Molecular Formula
C29H17F6N3O6
Molecular Weight
617.46
API Name
Delafloxacin

Chemical Information

Ethyl 1-[6-(3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-1-yl)-3,5-difluoro-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
CAS Number906088-97-9
PubChem CID177830450
IUPAC Nameethyl 1-[6-(3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-1-yl)-3,5-difluoro-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
Molecular FormulaC29H17F6N3O6
Molecular Weight617.5
XLogP5.6
Topological Polar Surface Area106
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity1150
SMILES
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)F)C3=C(C=C(C(=N3)N4C=C(C(=O)C5=CC(=C(C=C54)F)F)C(=O)OCC)F)F
InChI
InChI=1S/C29H17F6N3O6/c1-3-43-28(41)14-10-37(22-8-18(32)16(30)5-12(22)24(14)39)26-20(34)7-21(35)27(36-26)38-11-15(29(42)44-4-2)25(40)13-6-17(31)19(33)9-23(13)38/h5-11H,3-4H2,1-2H3
InChIKey
QONJDIBARPYVHE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 1-[6-(3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-1-yl)-3,5-difluoro-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
CAS: 906088-97-9
CID: 177830450
Formula: C29H17F6N3O6
MW: 617.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.5
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Exact Mass617.10215424
Monoisotopic Mass617.10215424
Topological Polar Surface Area106 Ų
Heavy Atom Count44
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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