(E)-2-(benzenesulfonyl)-3-(3-bromo-2-hydroxynaphthalen-1-yl)prop-2-enenitrile
Formula:C19H12NO3BrS
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-2-(benzenesulfonyl)-3-(3-bromo-2-hydroxynaphthalen-1-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(benzenesulfonyl)-3-(3-bromo-2-hydroxynaphthalen-1-yl)prop-2-enenitrile |
| MolecularFormula | C19H12NO3BrS |
| Smiles | N#C/C(/S(c1ccccc1)(=O)=O)=C\c(c1ccccc1cc1Br)c1O |
| InChI | InChI=1S/C19H12BrNO3S/c20-18-10-13-6-4-5-9-16(13)17(19(18)22)11-15(12-21)25(23,24)14-7-2-1-3-8-14/h1-11,22H |
| InChIK | FNSRKKYGGSMPGJ-UHFFFAOYSA-N |
| TotalMolweight | 414.278 |
| Molweight | 414.278 |
| MonoisotopicMass | 412.972125 |
| CLogP | 3.9834 |
| CLogS | -6.387 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 267.6 |
| Relative PSA | 0.20643 |
| PolarSurfaceArea | 86.54 |
| Druglikeness | -14.23 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| StereoCon |
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