6-bromo-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
Molecular Formula : C26H17N2O6Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |6-bromo-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is not a drug-like molecule.
MolName : 6-bromo-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one |
MolecularFormula : C26H17N2O6Br |
Smiles : [O-][N+](c1c(/C=C/C(C2=C(c3ccccc3)c(cc(cc3)Br)c3NC2=O)=O)cc2OCCOc2c1)=O |
InChI : InChI=1S/C26H17BrN2O6/c27-17-7-8-19-18(13-17)24(15-4-2-1-3-5-15)25(26(31)28-19)21(30)9-6-16-12-22-23(35-11-10-34-22)14-20(16)29(32)33/h1-9,12-14H,10-11H2,(H,28,31) |
InChIK : ALJYKMCZEQCDCE-UHFFFAOYSA-N |
TotalMolweight : 533.333 |
Molweight : 533.333 |
MonoisotopicMass : 532.026999 |
CLogP : 3.8422 |
CLogS : -6.679 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 351.98 |
Relative PSA : 0.2499 |
PolarSurfaceArea : 110.45 |
Druglikeness : -10.272 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nitro |
Shape Index : 0.42857 |
Fragments : 1 |
Non HAtoms : 35 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
1 - 6-bromo-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
2 - 6-bromo-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
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