[2-[(Z)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
Formula:C27H21N3O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[2-[(Z)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is not a drug-like molecule.
| MolName | [2-[(Z)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate |
| MolecularFormula | C27H21N3O5 |
| Smiles | O=C(CNc1cccc2ccccc12)N/N=C\c(cccc1)c1OC(c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C27H21N3O5/c31-26(16-28-22-10-5-8-18-6-1-3-9-21(18)22)30-29-15-20-7-2-4-11-23(20)35-27(32)19-12-13-24-25(14-19)34-17-33-24/h1-15,28H,16-17H2,(H,30,31) |
| InChIK | GCTIIAVMSKJXGG-UHFFFAOYSA-N |
| TotalMolweight | 467.48 |
| Molweight | 467.48 |
| MonoisotopicMass | 467.148122 |
| CLogP | 5.2298 |
| CLogS | -7.33 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 354.58 |
| Relative PSA | 0.25526 |
| PolarSurfaceArea | 98.25 |
| Druglikeness | 4.635 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - [2-[(Z)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate | 2 - [2-[(Z)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
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