MolName : (3E)-3-(naphthalen-1-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid |
MolecularFormula : C23H16N2O3 |
Smiles : OC(c(cc1)cc(N=C2N3CC/C2=C\c2cccc4ccccc24)c1C3=O)=O |
InChI : InChI=1S/C23H16N2O3/c26-22-19-9-8-17(23(27)28)13-20(19)24-21-16(10-11-25(21)22)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-9,12-13H,10-11H2,(H,27,28) |
InChIK : XXWHGTFRVRWIAS-UHFFFAOYSA-N |
TotalMolweight : 368.391 |
Molweight : 368.391 |
MonoisotopicMass : 368.116093 |
CLogP : 3.6736 |
CLogS : -5.072 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 267.97 |
Relative PSA : 0.20241 |
PolarSurfaceArea : 69.97 |
Druglikeness : 3.7978 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 3 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |