MolName : 6-bromo-N-[(Z)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-phenylquinazolin-2-amine |
MolecularFormula : C23H16N5O4Br |
Smiles : [O-][N+](c1c(/C=N\Nc2nc(-c3ccccc3)c(cc(cc3)Br)c3n2)cc2OCCOc2c1)=O |
InChI : InChI=1S/C23H16BrN5O4/c24-16-6-7-18-17(11-16)22(14-4-2-1-3-5-14)27-23(26-18)28-25-13-15-10-20-21(33-9-8-32-20)12-19(15)29(30)31/h1-7,10-13H,8-9H2,(H,26,27,28) |
InChIK : TZJYEURSABFGRE-UHFFFAOYSA-N |
TotalMolweight : 506.315 |
Molweight : 506.315 |
MonoisotopicMass : 505.038566 |
CLogP : 6.4967 |
CLogS : -7.171 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 337.44 |
Relative PSA : 0.28251 |
PolarSurfaceArea : 114.45 |
Druglikeness : -12.25 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde |
Shape Index : 0.48485 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 22 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |