[(E)-[amino-(4-bromophenyl)methylidene]amino] 4-phenylbutanoate
Formula:C17H17N2O2Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(4-bromophenyl)methylidene]amino] 4-phenylbutanoate is a drug-like molecule.
| MolName | [(E)-[amino-(4-bromophenyl)methylidene]amino] 4-phenylbutanoate |
| MolecularFormula | C17H17N2O2Br |
| Smiles | N/C(/c(cc1)ccc1Br)=N/OC(CCCc1ccccc1)=O |
| InChI | InChI=1S/C17H17BrN2O2/c18-15-11-9-14(10-12-15)17(19)20-22-16(21)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H2,19,20) |
| InChIK | VSBUURBVOWBFJQ-UHFFFAOYSA-N |
| TotalMolweight | 361.238 |
| Molweight | 361.238 |
| MonoisotopicMass | 360.047339 |
| CLogP | 4.7042 |
| CLogS | -4.875 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 252.17 |
| Relative PSA | 0.19757 |
| PolarSurfaceArea | 64.68 |
| Druglikeness | -12.973 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [(E)-[amino-(4-bromophenyl)methylidene]amino] 4-phenylbutanoate | 2 - [(E)-[amino-(4-bromophenyl)methylidene]amino] 4-phenylbutanoate
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