MolName : (3Z)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid |
MolecularFormula : C19H12N2O3Cl2 |
Smiles : OC(c(cc1)cc(N=C2N3CC/C2=C/c(ccc(Cl)c2)c2Cl)c1C3=O)=O |
InChI : InChI=1S/C19H12Cl2N2O3/c20-13-3-1-10(15(21)9-13)7-11-5-6-23-17(11)22-16-8-12(19(25)26)2-4-14(16)18(23)24/h1-4,7-9H,5-6H2,(H,25,26) |
InChIK : SHXBJFXIBSBMMB-UHFFFAOYSA-N |
TotalMolweight : 387.221 |
Molweight : 387.221 |
MonoisotopicMass : 386.022497 |
CLogP : 3.6912 |
CLogS : -4.938 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 264.21 |
Relative PSA : 0.20529 |
PolarSurfaceArea : 69.97 |
Druglikeness : 3.8542 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53846 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |