MolName : (3Z)-3-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid |
MolecularFormula : C21H14N2O5F4 |
Smiles : OC(c(cc1)cc(N=C2N3CC/C2=C/c(ccc(OC(F)F)c2)c2OC(F)F)c1C3=O)=O |
InChI : InChI=1S/C21H14F4N2O5/c22-20(23)31-13-3-1-10(16(9-13)32-21(24)25)7-11-5-6-27-17(11)26-15-8-12(19(29)30)2-4-14(15)18(27)28/h1-4,7-9,20-21H,5-6H2,(H,29,30) |
InChIK : MWHNPBWBFAHFAX-UHFFFAOYSA-N |
TotalMolweight : 450.343 |
Molweight : 450.343 |
MonoisotopicMass : 450.083885 |
CLogP : 2.818 |
CLogS : -4.71 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 303.77 |
Relative PSA : 0.2444 |
PolarSurfaceArea : 88.43 |
Druglikeness : 0.99333 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |