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C19H15N4O3F3 | Cheminformatics

1-(2,4-difluorophenyl)-7-fluoro-4-oxo-2-piperazin-2-yl-1,8-naphthyridine-3-carboxylic acid

Molecular Formula : C19H15N4O3F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 1-(2,4-difluorophenyl)-7-fluoro-4-oxo-2-piperazin-2-yl-1,8-naphthyridine-3-carboxylic acid

MolecularFormula : C19H15N4O3F3

Smiles : OC(C1=C(C2NCCNC2)N(c(ccc(F)c2)c2F)c(nc(cc2)F)c2C1=O)=O

InChI : InChI=1S/C19H15F3N4O3/c20-9-1-3-13(11(21)7-9)26-16(12-8-23-5-6-24-12)15(19(28)29)17(27)10-2-4-14(22)25-18(10)26/h1-4,7,12,23-24H,5-6,8H2,(H,28,29)/t12-/m0/s1

InChIK : AUFCEYCYYDPZJP-LBPRGKRZSA-N

TotalMolweight : 404.347

Molweight : 404.347

MonoisotopicMass : 404.109625

CLogP : -2.4714

CLogS : -5.242

H Acceptors : 7

H Donors : 3

TotalSurfaceArea : 275.6

Relative PSA : 0.27801

PolarSurfaceArea : 94.56

Druglikeness : 1.3913

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.37931

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Amines : 2

AlkylAmines : 2

Aromatic Nitrogens : 1

BasicNitrogens : 2

AcidicOxygens : 1

StereoCon : racemate

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