[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(2-phenylethyl)benzoate
Formula:C22H19N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(2-phenylethyl)benzoate is a drug-like molecule.
| MolName | [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(2-phenylethyl)benzoate |
| MolecularFormula | C22H19N3O4 |
| Smiles | N/C(/c(cc1)ccc1[N+]([O-])=O)=N/OC(c1c(CCc2ccccc2)cccc1)=O |
| InChI | InChI=1S/C22H19N3O4/c23-21(18-12-14-19(15-13-18)25(27)28)24-29-22(26)20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,10-11H2,(H2,23,24) |
| InChIK | YSFODPHYIMJJEA-UHFFFAOYSA-N |
| TotalMolweight | 389.41 |
| Molweight | 389.41 |
| MonoisotopicMass | 389.137557 |
| CLogP | 4.3519 |
| CLogS | -5.634 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 303.21 |
| Relative PSA | 0.26464 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -8.9027 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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