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 |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |