MolName : (3Z)-3-[(2-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one |
MolecularFormula : C18H13N3O3 |
Smiles : [O-][N+](c1c(/C=C(/CCN23)\C3=Nc(cccc3)c3C2=O)cccc1)=O |
InChI : InChI=1S/C18H13N3O3/c22-18-14-6-2-3-7-15(14)19-17-13(9-10-20(17)18)11-12-5-1-4-8-16(12)21(23)24/h1-8,11H,9-10H2 |
InChIK : PKJVFMTUFPIQPN-UHFFFAOYSA-N |
TotalMolweight : 319.319 |
Molweight : 319.319 |
MonoisotopicMass : 319.095692 |
CLogP : 2.0725 |
CLogS : -3.913 |
H Acceptors : 6 |
TotalSurfaceArea : 232.94 |
Relative PSA : 0.25122 |
PolarSurfaceArea : 78.49 |
Druglikeness : -1.1743 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.5 |
Fragments : 1 |
Non HAtoms : 24 |
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 : |