[3-[[5-(dimethylamino)-6-iodonaphthalen-1-yl]sulfonylamino]phenyl]boronic acid
Formula:C18H18N2O4BIS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[3-[[5-(dimethylamino)-6-iodonaphthalen-1-yl]sulfonylamino]phenyl]boronic acid is a drug-like molecule.
| MolName | [3-[[5-(dimethylamino)-6-iodonaphthalen-1-yl]sulfonylamino]phenyl]boronic acid |
| MolecularFormula | C18H18N2O4BIS |
| Smiles | CN(C)c(c1cccc(S(Nc2cc(B(O)O)ccc2)(=O)=O)c1cc1)c1I |
| InChI | InChI=1S/C18H18BIN2O4S/c1-22(2)18-15-7-4-8-17(14(15)9-10-16(18)20)27(25,26)21-13-6-3-5-12(11-13)19(23)24/h3-11,21,23-24H,1-2H3 |
| InChIK | PDFOKGRHNRASDY-UHFFFAOYSA-N |
| TotalMolweight | 496.128 |
| Molweight | 496.128 |
| MonoisotopicMass | 496.012506 |
| CLogP | 3.21 |
| CLogS | -2.886 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 296.06 |
| Relative PSA | 0.23573 |
| PolarSurfaceArea | 98.25 |
| Druglikeness | -10.196 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | unwanted atom |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - [3-[[5-(dimethylamino)-6-iodonaphthalen-1-yl]sulfonylamino]phenyl]boronic acid | 2 - [3-[[5-(dimethylamino)-6-iodonaphthalen-1-yl]sulfonylamino]phenyl]boronic acid
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