MolName : (3E)-3-[(2-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid |
MolecularFormula : C19H13N2O3Cl |
Smiles : OC(c(cc1)cc(N=C2N3CC/C2=C\c(cccc2)c2Cl)c1C3=O)=O |
InChI : InChI=1S/C19H13ClN2O3/c20-15-4-2-1-3-11(15)9-12-7-8-22-17(12)21-16-10-13(19(24)25)5-6-14(16)18(22)23/h1-6,9-10H,7-8H2,(H,24,25) |
InChIK : PPUOXGLFALDJJD-UHFFFAOYSA-N |
TotalMolweight : 352.776 |
Molweight : 352.776 |
MonoisotopicMass : 352.06147 |
CLogP : 3.0852 |
CLogS : -4.202 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 248.79 |
Relative PSA : 0.21802 |
PolarSurfaceArea : 69.97 |
Druglikeness : 3.8542 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
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 |