[(E)-[amino(pyridin-3-yl)methylidene]amino] 4-bromobenzoate
Formula:C13H10N3O2Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino(pyridin-3-yl)methylidene]amino] 4-bromobenzoate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-3-yl)methylidene]amino] 4-bromobenzoate |
| MolecularFormula | C13H10N3O2Br |
| Smiles | N/C(/c1cnccc1)=N/OC(c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C13H10BrN3O2/c14-11-5-3-9(4-6-11)13(18)19-17-12(15)10-2-1-7-16-8-10/h1-8H,(H2,15,17) |
| InChIK | OBPNMMMLLHWIFR-UHFFFAOYSA-N |
| TotalMolweight | 320.145 |
| Molweight | 320.145 |
| MonoisotopicMass | 318.995638 |
| CLogP | 2.7964 |
| CLogS | -3.575 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 209.65 |
| Relative PSA | 0.28996 |
| PolarSurfaceArea | 77.57 |
| Druglikeness | -4.544 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino(pyridin-3-yl)methylidene]amino] 4-bromobenzoate | 2 - [(E)-[amino(pyridin-3-yl)methylidene]amino] 4-bromobenzoate
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