(Z)-2-naphthalen-2-yl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile
Formula:C20H12N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(Z)-2-naphthalen-2-yl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-2-naphthalen-2-yl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enenitrile |
| MolecularFormula | C20H12N2O4 |
| Smiles | N#C/C(/c1cc2ccccc2cc1)=C\c(cc1OCOc1c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C20H12N2O4/c21-11-17(15-6-5-13-3-1-2-4-14(13)7-15)8-16-9-19-20(26-12-25-19)10-18(16)22(23)24/h1-10H,12H2 |
| InChIK | VOZZGPGDTAXARQ-UHFFFAOYSA-N |
| TotalMolweight | 344.325 |
| Molweight | 344.325 |
| MonoisotopicMass | 344.079708 |
| CLogP | 3.7168 |
| CLogS | -6.406 |
| H Acceptors | 6 |
| TotalSurfaceArea | 257.97 |
| Relative PSA | 0.24801 |
| PolarSurfaceArea | 88.07 |
| Druglikeness | -10.17 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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