N-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
Formula:C27H29N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C27H29N3O4 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc1)ccc1OCCOc1ccc(C2CCCCC2)cc1)=O |
| InChI | InChI=1S/C27H29N3O4/c31-30(32)25-12-10-24(11-13-25)29-28-20-21-6-14-26(15-7-21)33-18-19-34-27-16-8-23(9-17-27)22-4-2-1-3-5-22/h6-17,20,22,29H,1-5,18-19H2 |
| InChIK | HBHDSVUBWCYUNC-UHFFFAOYSA-N |
| TotalMolweight | 459.544 |
| Molweight | 459.544 |
| MonoisotopicMass | 459.215807 |
| CLogP | 7.4111 |
| CLogS | -6.644 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 367.99 |
| Relative PSA | 0.19943 |
| PolarSurfaceArea | 88.67 |
| Druglikeness | -15.092 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.73529 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 11 |
| Symmetricatoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[4-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
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