N-[(Z)-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylideneamino]-4-nitroaniline
Formula:C25H26N6O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylideneamino]-4-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C25H26N6O2 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc1)ccc1-n1nncc1C1(CC(C2)C3)CC3CC2C1)=O |
| InChI | InChI=1S/C25H26N6O2/c32-31(33)23-7-3-21(4-8-23)28-26-15-17-1-5-22(6-2-17)30-24(16-27-29-30)25-12-18-9-19(13-25)11-20(10-18)14-25/h1-8,15-16,18-20,28H,9-14H2 |
| InChIK | LKGXJJIBINYLSI-UHFFFAOYSA-N |
| TotalMolweight | 442.521 |
| Molweight | 442.521 |
| MonoisotopicMass | 442.211724 |
| CLogP | 4.918 |
| CLogS | -6.065 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 329.36 |
| Relative PSA | 0.24957 |
| PolarSurfaceArea | 100.92 |
| Druglikeness | -6.0203 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 7 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 11 |
| Symmetricatoms | 10 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylideneamino]-4-nitroaniline
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